chempirical

(1-Isocyanoethyl)benzene

C9H9NCAS 17329-20-3131.18 g/mol

Open in Covalent MOL file
N+C−

Properties

Molecular formula
C9H9N
Molar mass
131.18 g/mol
Exact mass
131.0735 Da
logP
2.67Crippen estimate
Polar surface area
4.4 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Identifiers

CAS number
17329-20-3
SMILES
CC(C1=CC=CC=C1)[N+]#[C-]
InChIKey
KCCAPMXVCPVFEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3

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

Work with (1-Isocyanoethyl)benzene

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

1,1-Diphenylethane612-00-044 % similar Cumene98-82-844 % similar 2-Phenyl-1-propanol1123-85-940 % similar 2-Phenyl-1-propanol98103-87-840 % similar 1-Phenylethanol13323-81-439 % similar (S)-1-Phenylethanol1445-91-639 % similar (+)-1-Phenylethanol1517-69-739 % similar (+)-Phenylethylamine3886-69-939 % similar

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

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3 4-Ethylbenzonitrile25309-65-3

Elsewhere

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