2,5-dimethoxy-3-nitrobenzoic acid

2,5-dimethoxy-3-nitrobenzoic acid

CAS: 17894-26-7

Formula: C9H9NO6

SMILES: COC1=CC(C(O)=O)=C(OC)C(=C1)[N+]([O-])=O

IUPAC: 2,5-dimethoxy-3-nitrobenzoic acid

InChI: InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)

Composition: C (47.58%), H (3.99%), N (6.17%), O (42.26%)

Molar Mass: 227.172

Atom Count: 25

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	227.042987014
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
InChIKey	QCJROOYLFVYZEP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.56
Topological Polar Surface Area	98.9
Polarizability	19.78
Ring Count	1
Rotatable Bond Count	4

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