Methyl 1H-1,3-benzodiazole-5-carboxylate

C9H8N2O2CAS 26663-77-4176.18 g/mol

Open in Covalent MOL file
OONNH
Ester

Properties

Molecular formula
C9H8N2O2
Molar mass
176.18 g/mol
Exact mass
176.0586 Da
logP
1.35Crippen estimate
Polar surface area
55.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
26663-77-4
SMILES
COC(=O)C1=CC2=C(C=C1)N=CN2
InChIKey
WJHHIVYNOVTVGY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)

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Names and synonyms

1 names
  • Methyl benzimidazole-5-carboxylate

Work with Methyl 1H-1,3-benzodiazole-5-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 1,2,3-benzotriazole-5-carboxylate113053-50-257 % similar 1H-Benzimidazole-5-carboxylic acid15788-16-657 % similar Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-457 % similar Methyl indole-6-carboxylate50820-65-056 % similar Methyl quinoline-6-carboxylate38896-30-953 % similar Methyl indole-5-carboxylate1011-65-052 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-351 % similar Dimethyl terephthalate120-61-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methyl-1H-indazole-3-carboxylic acid1201-24-7 Methyl 7-azaindole-6-carboxylate1256825-86-1 Methyl imidazo(1,2-a)pyridine-6-carboxylate136117-69-6 5-Amino-1H-indole-2-carboxylic acid152213-40-6 Methyl 1H-indazole-6-carboxylate170487-40-8 Imidazo[1,2-a]pyridine-3-acetic acid17745-04-9 4-(1H)Indazole carboxylic acid methyl ester192945-49-6 Pemoline2152-34-3

Elsewhere

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