1H-Indazole-6-carboxylic acid,3-iodo-,methyl ester

C₉H₇IN₂O₂CAS 885518-82-1302.07 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₇IN₂O₂
Molar mass: 302.07 g/mol
Exact mass: 301.9552 Da
logP: 1.95Crippen estimate
Polar surface area: 55.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

885518-82-1

SMILES

COC(=O)C1=CC2=NNC(=C2C=C1)I

InChIKey

VSXHXVGWOSYULI-UHFFFAOYSA-N

InChI

InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)

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Names and synonyms

1 names

3-Iodo-1H-indazole-6-carboxylic acid methyl ester

Work with 1H-Indazole-6-carboxylic acid,3-iodo-,methyl ester

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 Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-450 % similar Methyl 1H-indazole-6-carboxylate170487-40-848 % similar Methyl 4-iodo-3-methylbenzoate5471-81-848 % similar Methyl 3-iodo-4-methylbenzoate90347-66-348 % similar Methyl 3,4-dimethylbenzoate38404-42-148 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-348 % similar Methyl 1H-1,3-benzodiazole-5-carboxylate26663-77-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-iodoindazole-5-carboxylate885271-25-0

Elsewhere

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