ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate

C12H10N2O5 — CID 734639

IUPACethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)
InChIKeyZTAWASGMGQOLHO-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.61
Rot. Bonds3

About ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate

ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 734639) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID734639
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Nameethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)
InChIKeyZTAWASGMGQOLHO-UHFFFAOYSA-N
XLogP1.61
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.61
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate (CID 734639) is ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ZTAWASGMGQOLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 734639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).