4-methyl-2-nitrobenzoic acid

4-methyl-2-nitrobenzoic acid

CAS: 27329-27-7

Formula: C8H7NO4

SMILES: CC1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O

IUPAC: 4-methyl-2-nitrobenzoic acid

InChI: InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)

Composition: C (53.04%), H (3.90%), N (7.73%), O (35.33%)

Molar Mass: 181.147

Atom Count: 20

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	181.037507709
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	KZLLSSGOPIGKDO-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	44.68
Topological Polar Surface Area	80.44
Polarizability	16.4
Ring Count	1
Rotatable Bond Count	2

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Kinentia Biosciences LLC

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