2-(bromomethyl)-5-nitrobenzonitrile

2-(bromomethyl)-5-nitrobenzonitrile

CAS: 288252-67-5

Formula: C8H5BrN2O2

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

IUPAC: 2-(bromomethyl)-5-nitrobenzonitrile

InChI: InChI=1S/C8H5BrN2O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H,4H2

Composition: C (39.86%), H (2.09%), Br (33.15%), N (11.62%), O (13.27%)

Molar Mass: 241.044

Atom Count: 18

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	239.95344
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	VIVZUXLVICWXPD-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.95
Topological Polar Surface Area	66.93
Polarizability	18.76
Ring Count	1
Rotatable Bond Count	2

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