Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Imidazoles
Intermediate Tree Nodes	Substituted imidazoles
Direct Parent	Carbonylimidazoles
Alternative Parents	N-substituted imidazoles Benzene and substituted derivatives Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	216.240 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	216.09 Da
Monoisotopic Mass	216.09 Da
Topological Polar Surface Area	44.100 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	239.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	COC(=O)C1=CN=CN1CC2=CC=CC=C2
IUPAC Name	methyl 3-benzylimidazole-4-carboxylate
InChIKey	DOTNQIPIURWNFJ-UHFFFAOYSA-N
INCHI	1S/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
Isomeric SMILES	COC(=O)C1=CN=CN1CC2=CC=CC=C2
Molecular Weight	216.2
Reaxy-Rn	199825
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=199825&ln=

Specifications

Documentation