ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate

C13H9F3N2O5 — CID 18536756

IUPACethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C13H9F3N2O5/c1-2-23-12(20)7-3-6-4-10(18(21)22)8(13(14,15)16)5-9(6)17-11(7)19/h3-5H,2H2,1H3,(H,17,19)
InChIKeyDZOVTLZXUAAJJY-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.63
Rot. Bonds3

About ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate

ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate (PubChem CID 18536756) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
PubChem CID18536756
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Nameethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C13H9F3N2O5/c1-2-23-12(20)7-3-6-4-10(18(21)22)8(13(14,15)16)5-9(6)17-11(7)19/h3-5H,2H2,1H3,(H,17,19)
InChIKeyDZOVTLZXUAAJJY-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'}

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Related Compounds

2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol
CID 69492409
[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate
CID 154169489
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate
CID 165370550
2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
CID 174526420
4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
CID 11596030
ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
CID 139934984
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369157
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate (CID 18536756) is ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate is CCOC(=O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]c1=O.
What is the InChIKey of ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The InChIKey is DZOVTLZXUAAJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c1-2-23-12(20)7-3-6-4-10(18(21)22)8(13(14,15)16)5-9(6)17-11(7)19/h3-5H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
ethyl 6-nitro-2-oxo-7-(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-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 18536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).