3-Cyano-1H-indole-5-carboxylic acid

C₁₀H₆N₂O₂CAS 889942-87-4186.17 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₁₀H₆N₂O₂
Molar mass: 186.17 g/mol
Exact mass: 186.0429 Da
logP: 1.74Crippen estimate
Polar surface area: 76.9 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

889942-87-4

SMILES

N#Cc1c[nH]c2ccc(C(=O)O)cc12

InChIKey

LISOQAPDNRYDND-UHFFFAOYSA-N

InChI

InChI=1S/C10H6N2O2/c11-4-7-5-12-9-2-1-6(10(13)14)3-8(7)9/h1-3,5,12H,(H,13,14)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1H-Indole-5-carboxylic acid, 3-cyano-

Work with 3-Cyano-1H-indole-5-carboxylic acid

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

3-Cyano-4-fluorobenzoic acid171050-06-953 % similar 4-Cyano-3-fluorobenzoic acid176508-81-953 % similar 3-Cyanoindole5457-28-349 % similar 4-Cyano-3-nitrobenzoic acid153775-42-948 % similar 4-Cyanobenzoic acid619-65-848 % similar 3-Cyano-4-(1-methylethoxy)benzoic acid258273-31-347 % similar 1H-Indole-5-carboxylic acid1670-81-147 % similar 3-Cyanobenzoic acid1877-72-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Tyrphostin 23118409-57-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook