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2-(4-nitrophenyl)propanenitrile

2-(4-nitrophenyl)propanenitrile

CAS: 50712-63-5

Formula: C9H8N2O2

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

IUPAC: 2-(4-nitrophenyl)propanenitrile

InChI: InChI=1/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3

Composition: C (61.36%), H (4.58%), N (15.90%), O (18.16%)

Molar Mass: 176.175

Atom Count: 21

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 176.058577506
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey QCPKTMACPAKCKW-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 47.24
Topological Polar Surface Area 66.93
Polarizability 17.57
Ring Count 1
Rotatable Bond Count 2

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