4-Acetamidophenylacetonitrile

C₁₀H₁₀N₂OCAS 25025-06-3174.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₀N₂O
Molar mass: 174.20 g/mol
Exact mass: 174.0793 Da
logP: 1.71Crippen estimate
Polar surface area: 52.9 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

25025-06-3

SMILES

CC(=O)NC1=CC=C(C=C1)CC#N

InChIKey

SPAOQNOLRMENDZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H10N2O/c1-8(13)12-10-4-2-9(3-5-10)6-7-11/h2-5H,6H2,1H3,(H,12,13)

Weigh it out

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

Work with 4-Acetamidophenylacetonitrile

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

4-Acetaminobenzyl alcohol16375-88-558 % similar 1,4-Benzenediacetonitrile622-75-350 % similar 4'-tert-Butylacetanilide20330-45-447 % similar Methyl 4-cyanomethylbenzoate76469-88-046 % similar 4-Acetamidophenylboronic acid101251-09-646 % similar 4-Methylphenylacetonitrile2947-61-746 % similar 4-Iodophenylacetonitrile51628-12-746 % similar 4-Ethylphenylacetonitrile51632-28-146 % similar

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

Same formula

1-(4-Methoxyphenyl)-1H-imidazole10040-95-6 (4-Pyrazol-1-ylphenyl)methanol143426-49-7 3-Methyl-1-phenylpyrazolone19735-89-8 7-Amino-4-methyl-2-quinolinone19840-99-4 1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one52099-72-6 3-(2-Hydroxy-5-methylphenyl)pyrazole57148-86-4 (4-(1H-Imidazol-1-yl)phenyl)methanol86718-08-3 Indole-3-acetamide879-37-8

Elsewhere

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