3-nitro-2-(quinolin-8-ylamino)benzoic acid

C16H11N3O4 — CID 11001355

IUPAC3-nitro-2-(quinolin-8-ylamino)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1cccc2cccnc12
InChIInChI=1S/C16H11N3O4/c20-16(21)11-6-2-8-13(19(22)23)15(11)18-12-7-1-4-10-5-3-9-17-14(10)12/h1-9,18H,(H,20,21)
InChIKeyUSVDXFHJVMJLGT-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.58
Rot. Bonds4

About 3-nitro-2-(quinolin-8-ylamino)benzoic acid

3-nitro-2-(quinolin-8-ylamino)benzoic acid (PubChem CID 11001355) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-nitro-2-(quinolin-8-ylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(quinolin-8-ylamino)benzoic acid
PubChem CID11001355
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name3-nitro-2-(quinolin-8-ylamino)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1cccc2cccnc12
InChIInChI=1S/C16H11N3O4/c20-16(21)11-6-2-8-13(19(22)23)15(11)18-12-7-1-4-10-5-3-9-17-14(10)12/h1-9,18H,(H,20,21)
InChIKeyUSVDXFHJVMJLGT-UHFFFAOYSA-N
XLogP3.58
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 154389587
3-amino-2-(quinolin-8-ylamino)benzamide
CID 115933843
palladium;quinoline-8-carboxylic acid
CID 174945118
2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
CID 115932389
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid
CID 115932251
2-(2-bromo-5-chloroanilino)-3-nitrobenzoic acid
CID 115932536
2-(2-methoxy-6-nitroanilino)benzoic acid
CID 121004512
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
2-nitro-N-quinolin-8-ylnaphthalene-1-carboxamide
CID 134950470
N-methyl-7-nitroquinolin-8-amine
CID 131339088
5-nitroquinoline-8-carboxylic acid
CID 15405331

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(quinolin-8-ylamino)benzoic acid?
The IUPAC name of 3-nitro-2-(quinolin-8-ylamino)benzoic acid (CID 11001355) is 3-nitro-2-(quinolin-8-ylamino)benzoic acid.
What is the SMILES notation for 3-nitro-2-(quinolin-8-ylamino)benzoic acid?
The canonical SMILES for 3-nitro-2-(quinolin-8-ylamino)benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Nc1cccc2cccnc12.
What is the InChIKey of 3-nitro-2-(quinolin-8-ylamino)benzoic acid?
The InChIKey is USVDXFHJVMJLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-16(21)11-6-2-8-13(19(22)23)15(11)18-12-7-1-4-10-5-3-9-17-14(10)12/h1-9,18H,(H,20,21).
What are the key properties of 3-nitro-2-(quinolin-8-ylamino)benzoic acid?
3-nitro-2-(quinolin-8-ylamino)benzoic acid has a molecular weight of 309.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(quinolin-8-ylamino)benzoic acid is sourced from PubChem (CID 11001355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).