3-bromo-4-nitrobenzoic acid

3-bromo-4-nitrobenzoic acid

CAS: 101420-81-9

Formula: C7H4BrNO4

SMILES: OC(=O)C1=CC=C(C(Br)=C1)[N+]([O-])=O

IUPAC: 3-bromo-4-nitrobenzoic acid

InChI: InChI=1S/C7H4BrNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)

Composition: C (34.18%), H (1.64%), Br (32.48%), N (5.69%), O (26.01%)

Molar Mass: 246.016

Atom Count: 17

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	244.932371
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	KKPPNEJUUOQRLE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.26
Topological Polar Surface Area	80.44
Polarizability	17.75
Ring Count	1
Rotatable Bond Count	2

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