5-acetyl-2-bromobenzonitrile

5-acetyl-2-bromobenzonitrile

CAS: 1263285-73-9

Formula: C9H6BrNO

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

IUPAC: 5-acetyl-2-bromobenzonitrile

InChI: InChI=1S/C9H6BrNO/c1-6(12)7-2-3-9(10)8(4-7)5-11/h2-4H,1H3

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	JXUIGUNENZXIEQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	49.81
Topological Polar Surface Area	40.86
Polarizability	18.73
Ring Count	1
Rotatable Bond Count	1

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