6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid

C13H12N2O5 — CID 94919757

IUPAC6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid
SMILESCC(C)c1cc([N+](=O)[O-])cc2c(C(=O)O)cc(=O)[nH]c12
InChIInChI=1S/C13H12N2O5/c1-6(2)8-3-7(15(19)20)4-9-10(13(17)18)5-11(16)14-12(8)9/h3-6H,1-2H3,(H,14,16)(H,17,18)
InChIKeyDJNHZFQKOZOZBP-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.26
Rot. Bonds3

About 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid

6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid (PubChem CID 94919757) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid
PubChem CID94919757
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid
SMILESCC(C)c1cc([N+](=O)[O-])cc2c(C(=O)O)cc(=O)[nH]c12
InChIInChI=1S/C13H12N2O5/c1-6(2)8-3-7(15(19)20)4-9-10(13(17)18)5-11(16)14-12(8)9/h3-6H,1-2H3,(H,14,16)(H,17,18)
InChIKeyDJNHZFQKOZOZBP-UHFFFAOYSA-N
XLogP2.26
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
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'}

Analyze 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid
CID 82184097
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
2-oxo-8-propan-2-yl-1H-quinoline-6-carboxylic acid
CID 23359067
8-bromo-6-nitro-4-oxo-1H-quinoline-3-carboxylic acid
CID 4019070
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 136726964
2-[cyclopropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119203411
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 66487932
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid?
The IUPAC name of 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid (CID 94919757) is 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid.
What is the SMILES notation for 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid?
The canonical SMILES for 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid is CC(C)c1cc([N+](=O)[O-])cc2c(C(=O)O)cc(=O)[nH]c12.
What is the InChIKey of 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid?
The InChIKey is DJNHZFQKOZOZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-6(2)8-3-7(15(19)20)4-9-10(13(17)18)5-11(16)14-12(8)9/h3-6H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid?
6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 94919757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).