1-Cyanocyclohexaneacetic acid

C₉H₁₃NO₂CAS 133481-09-1167.21 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₉H₁₃NO₂
Molar mass: 167.21 g/mol
Exact mass: 167.0946 Da
Melting point: 103–105 °C
logP: 1.94Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed57.1% of notifiers
H319 Causes serious eye irritation42.9% of notifiers
H412 Harmful to aquatic life with long lasting effects57.1% of notifiers

Aggregated from 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

133481-09-1

SMILES

N#CC1(CC(=O)O)CCCCC1

InChIKey

YGFXLCAKCKPSQQ-UHFFFAOYSA-N

InChI

InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)

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Names and synonyms

3 names

Cyclohexaneacetic acid, 1-cyano-
(1-Cyanocyclohexyl)acetic acid
2-(1-Cyanocyclohexyl)acetic acid

Work with 1-Cyanocyclohexaneacetic 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

Cyclohexanediacetic acid4355-11-753 % similar 1,1-Cyclopentanediacetic acid16713-66-950 % similar Gabapentin60142-96-346 % similar 1,1-Cyclohexanediacetic acid monoamide99189-60-343 % similar 4,4′-Azobis[4-cyanopentanoic acid]2638-94-041 % similar 3,3,3-Trifluoropropionic acid2516-99-639 % similar 1-Hydroxycyclohexanecarbonitrile931-97-539 % similar 1-Cyanocyclopropanecarboxylic acid6914-79-038 % similar

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

Same formula

Azaspirodecanedione1075-89-4 2-(2-Methoxyphenoxy)ethanamine1836-62-0 2,4-Dimethoxybenzylamine20781-20-8 2,6-Dimethoxybenzylamine20781-22-0 Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate2199-44-2 Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-1 (1S,2S)-2-Amino-1-phenyl-1,3-propanediol28143-91-1 2,5-Dimethoxybenzenemethanamine3275-95-4

Elsewhere

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