5-bromo-2-methyl-3-nitrobenzoic acid

5-bromo-2-methyl-3-nitrobenzoic acid

CAS: 107650-20-4

Formula: C8H6BrNO4

SMILES: CC1=C(C=C(Br)C=C1C(O)=O)[N+]([O-])=O

IUPAC: 5-bromo-2-methyl-3-nitrobenzoic acid

InChI: InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)

Composition: C (36.95%), H (2.33%), Br (30.73%), N (5.39%), O (24.61%)

Molar Mass: 260.043

Atom Count: 20

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	258.948021
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	DXUUJILVHXQDCV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.3
Topological Polar Surface Area	80.44
Polarizability	19.45
Ring Count	1
Rotatable Bond Count	2

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