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3-nitrophenylacetonitrile

3-nitrophenylacetonitrile

CAS: 621-50-1

Formula: C8H6N2O2

SMILES: [O-][N+](=O)C1=CC(CC#N)=CC=C1

IUPAC: 2-(3-nitrophenyl)acetonitrile

InChI: InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2

Composition: C (59.26%), H (3.73%), N (17.28%), O (19.73%)

Molar Mass: 162.148

Atom Count: 18

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 162.042927441
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey WAVKEPUFQMUGBP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 42.67
Topological Polar Surface Area 66.93
Polarizability 15.74
Ring Count 1
Rotatable Bond Count 2

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