2-(3-nitrophenyl)quinoline-4-carboxylic acid

C16H10N2O4 — CID 779081

IUPAC2-(3-nitrophenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C16H10N2O4/c19-16(20)13-9-15(17-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)18(21)22/h1-9H,(H,19,20)
InChIKeyBQHXUFIDYNWENX-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.51
Rot. Bonds3

About 2-(3-nitrophenyl)quinoline-4-carboxylic acid

2-(3-nitrophenyl)quinoline-4-carboxylic acid (PubChem CID 779081) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(3-nitrophenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)quinoline-4-carboxylic acid
PubChem CID779081
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name2-(3-nitrophenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C16H10N2O4/c19-16(20)13-9-15(17-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)18(21)22/h1-9H,(H,19,20)
InChIKeyBQHXUFIDYNWENX-UHFFFAOYSA-N
XLogP3.51
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Cinchophen
CID 8593
Brequinar
CID 57030
Bicinchoninic acid
CID 71068
Tetrophan
CID 120171
2,6-Diphenylisonicotinic acid
CID 3490694
Mefloquine carboxylic acid
CID 169721
4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
Brequinar Analog
CID 1543
2-(4-Bromophenyl)quinoline-4-carboxylic acid
CID 230595
3-Methyl-2-phenylquinoline-4-carboxylic acid
CID 673710
6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)quinoline-4-carboxylic acid (CID 779081) is 2-(3-nitrophenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12.
What is the InChIKey of 2-(3-nitrophenyl)quinoline-4-carboxylic acid?
The InChIKey is BQHXUFIDYNWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-16(20)13-9-15(17-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)18(21)22/h1-9H,(H,19,20).
What are the key properties of 2-(3-nitrophenyl)quinoline-4-carboxylic acid?
2-(3-nitrophenyl)quinoline-4-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 779081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).