2,4-dimethyl-3-nitrobenzoic acid

2,4-dimethyl-3-nitrobenzoic acid

CAS: 39053-47-9

Formula: C9H9NO4

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

IUPAC: 2,4-dimethyl-3-nitrobenzoic acid

InChI: InChI=1S/C9H9NO4/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14/h3-4H,1-2H3,(H,11,12)

Composition: C (55.39%), H (4.65%), N (7.18%), O (32.79%)

Molar Mass: 195.174

Atom Count: 23

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	195.053157774
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	KBUZCIJRGFXZMN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	49.72
Topological Polar Surface Area	80.44
Polarizability	18.15
Ring Count	1
Rotatable Bond Count	2

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