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5-methyl-2-nitrobenzoic acid

5-methyl-2-nitrobenzoic acid

CAS: 3113-72-2

Formula: C8H7NO4

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

IUPAC: 5-methyl-2-nitrobenzoic acid

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