4-carbamoyl-3-nitrobenzoic acid

4-carbamoyl-3-nitrobenzoic acid

CAS: 87594-59-0

Formula: C8H6N2O5

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

IUPAC: 4-carbamoyl-3-nitrobenzoic acid

InChI: InChI=1S/C8H6N2O5/c9-7(11)5-2-1-4(8(12)13)3-6(5)10(14)15/h1-3H,(H2,9,11)(H,12,13)

Composition: C (45.72%), H (2.88%), N (13.33%), O (38.07%)

Molar Mass: 210.145

Atom Count: 21

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	210.027671301
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	LKPGLAHLFCDSNK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.71
Topological Polar Surface Area	123.53
Polarizability	17.61
Ring Count	1
Rotatable Bond Count	3

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