2-(8-nitroquinolin-4-yl)butanoic acid

C13H12N2O4 — CID 113428090

IUPAC2-(8-nitroquinolin-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H12N2O4/c1-2-8(13(16)17)9-6-7-14-12-10(9)4-3-5-11(12)15(18)19/h3-8H,2H2,1H3,(H,16,17)
InChIKeyVNWSDLNRSZGLGY-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.72
Rot. Bonds4

About 2-(8-nitroquinolin-4-yl)butanoic acid

2-(8-nitroquinolin-4-yl)butanoic acid (PubChem CID 113428090) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(8-nitroquinolin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(8-nitroquinolin-4-yl)butanoic acid
PubChem CID113428090
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-(8-nitroquinolin-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H12N2O4/c1-2-8(13(16)17)9-6-7-14-12-10(9)4-3-5-11(12)15(18)19/h3-8H,2H2,1H3,(H,16,17)
InChIKeyVNWSDLNRSZGLGY-UHFFFAOYSA-N
XLogP2.72
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.72
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

(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
3-[(8-nitroquinolin-4-yl)amino]pentanoic acid
CID 83066525
8-nitro-N-pentan-3-ylquinolin-4-amine
CID 83060706
3-(8-nitroquinolin-4-yl)-N-propylbutan-2-amine
CID 83067409
2-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 83061011
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
2-[methyl-(8-nitroquinolin-4-yl)amino]propan-1-ol
CID 104553730
2-[(8-nitroquinolin-4-yl)-propan-2-ylamino]ethanol
CID 83060643
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
8-nitro-N-oxoquinoline-4-carboxamide
CID 126516707
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
N-methyl-2-(8-nitroquinolin-5-yl)pentan-3-amine
CID 63561738

Frequently Asked Questions

What is the IUPAC name of 2-(8-nitroquinolin-4-yl)butanoic acid?
The IUPAC name of 2-(8-nitroquinolin-4-yl)butanoic acid (CID 113428090) is 2-(8-nitroquinolin-4-yl)butanoic acid.
What is the SMILES notation for 2-(8-nitroquinolin-4-yl)butanoic acid?
The canonical SMILES for 2-(8-nitroquinolin-4-yl)butanoic acid is CCC(C(=O)O)c1ccnc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 2-(8-nitroquinolin-4-yl)butanoic acid?
The InChIKey is VNWSDLNRSZGLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-8(13(16)17)9-6-7-14-12-10(9)4-3-5-11(12)15(18)19/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of 2-(8-nitroquinolin-4-yl)butanoic acid?
2-(8-nitroquinolin-4-yl)butanoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-nitroquinolin-4-yl)butanoic acid is sourced from PubChem (CID 113428090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).