chempirical

Methyl 1H-imidazole-5-carboxylate

C5H6N2O2CAS 17325-26-7126.11 g/mol

Open in Covalent MOL file
OONHN
Ester

Properties

Molecular formula
C5H6N2O2
Molar mass
126.11 g/mol
Exact mass
126.0429 Da
logP
0.20Crippen estimate
Polar surface area
55.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
17325-26-7
SMILES
COC(=O)C1=CN=CN1
InChIKey
DVLGIQNHKLWSRU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)

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Names and synonyms

1 names
  • Methyl 4-imidazolecarboxylate

Work with Methyl 1H-imidazole-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 2-pyrrolecarboxylate1193-62-050 % similar Methyl 4-bromo-1H-pyrrole-2-carboxylate934-05-450 % similar 1H-Imidazole-5-carboxylic acid1072-84-048 % similar 4,5-Dimethyl 1H-imidazole-4,5-dicarboxylate3304-70-947 % similar Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-544 % similar Methyl 2-pyrazinecarboxylate6164-79-044 % similar Methyl isonicotinate2459-09-844 % similar Methyl nicotinate93-60-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 1H-pyrazole-3-carboxylate15366-34-4 1-Methyl-1H-pyrazole-5-carboxylic acid16034-46-1 1-Methyl-1H-imidazole-2-carboxylic acid20485-43-2 1H-Imidazole-1-acetic acid22884-10-2 2-Furancarboxylic acid hydrazide3326-71-4 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-9 2-Methyl-4,6-pyrimidinedione40497-30-1 1,2-Dihydro-1-methyl-3,6-pyridazinedione5436-01-1

Elsewhere

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