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3-bromo-2,4-dimethoxybenzonitrile

3-bromo-2,4-dimethoxybenzonitrile

CAS: 1891994-61-8

Formula: C9H8BrNO2

SMILES: COC1=C(Br)C(OC)=C(C=C1)C#N

IUPAC: 3-bromo-2,4-dimethoxybenzonitrile

InChI: InChI=1S/C9H8BrNO2/c1-12-7-4-3-6(5-11)9(13-2)8(7)10/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 POIHJVLHCRGRQW-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.33
Topological Polar Surface Area 42.25
Polarizability 20.1
Ring Count 1
Rotatable Bond Count 2

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