5-amino-4-bromo-2-methoxybenzonitrile

5-amino-4-bromo-2-methoxybenzonitrile

CAS: 2091537-83-4

Formula: C8H7BrN2O

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

IUPAC: 5-amino-4-bromo-2-methoxybenzonitrile

InChI: InChI=1S/C8H7BrN2O/c1-12-8-3-6(9)7(11)2-5(8)4-10/h2-3H,11H2,1H3

Composition: C (42.32%), H (3.11%), Br (35.19%), N (12.34%), O (7.05%)

Molar Mass: 227.061

Atom Count: 19

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	225.974176
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	JBRJXTRRQQFQGJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.57
Topological Polar Surface Area	59.04
Polarizability	18.7
Ring Count	1
Rotatable Bond Count	1

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