3-bromo-4,5-dimethoxybenzonitrile

3-bromo-4,5-dimethoxybenzonitrile

CAS: 781654-31-7

Formula: C9H8BrNO2

SMILES: COC1=CC(=CC(Br)=C1OC)C#N

IUPAC: 3-bromo-4,5-dimethoxybenzonitrile

InChI: InChI=1S/C9H8BrNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3

Composition: C (44.66%), H (3.33%), Br (33.01%), N (5.79%), O (13.22%)

Molar Mass: 242.072

Atom Count: 21

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	240.973842
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	PTCVIEQABWPBTA-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.33
Topological Polar Surface Area	42.25
Polarizability	20.09
Ring Count	1
Rotatable Bond Count	2

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