ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate

C13H9F3N2O5 — CID 11782464

IUPACethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H9F3N2O5/c1-2-23-12(20)9-10(19)7-5-6(18(21)22)3-4-8(7)17-11(9)13(14,15)16/h3-5H,2H2,1H3,(H,17,19)
InChIKeyXXVDXNXGSISTJU-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.63
Rot. Bonds3

About ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate

ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate (PubChem CID 11782464) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
PubChem CID11782464
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Nameethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H9F3N2O5/c1-2-23-12(20)9-10(19)7-5-6(18(21)22)3-4-8(7)17-11(9)13(14,15)16/h3-5H,2H2,1H3,(H,17,19)
InChIKeyXXVDXNXGSISTJU-UHFFFAOYSA-N
XLogP2.63
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
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'}

Analyze ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate 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

ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 15321207
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 67458134
methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
CID 14663488
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
CID 141445399
methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 75530455
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate
CID 125117611
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride
CID 54525795

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate (CID 11782464) is ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The InChIKey is XXVDXNXGSISTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c1-2-23-12(20)9-10(19)7-5-6(18(21)22)3-4-8(7)17-11(9)13(14,15)16/h3-5H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate?
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate has a molecular weight of 330.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11782464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).