3-(3-bromophenyl)-3-oxopropanenitrile

3-(3-bromophenyl)-3-oxopropanenitrile

CAS: 70591-86-5

Formula: C9H6BrNO

SMILES: BrC1=CC(=CC=C1)C(=O)CC#N

IUPAC: 3-(3-bromophenyl)-3-oxopropanenitrile

InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

Composition: C (48.25%), H (2.70%), Br (35.66%), N (6.25%), O (7.14%)

Molar Mass: 224.057

Atom Count: 18

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	222.963277
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	VBFNSHGLANEMRM-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	49.41
Topological Polar Surface Area	40.86
Polarizability	18.6
Ring Count	1
Rotatable Bond Count	2

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