methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate

C11H9N3O5 — CID 14663488

IUPACmethyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2[nH]c1=O
InChIInChI=1S/C11H9N3O5/c1-19-11(16)8-9(12)6-4-5(14(17)18)2-3-7(6)13-10(8)15/h2-4H,1H3,(H3,12,13,15)
InChIKeyAQYLLNGCYHKIFA-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.81
Rot. Bonds2

About methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate

methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 14663488) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
PubChem CID14663488
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Namemethyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2[nH]c1=O
InChIInChI=1S/C11H9N3O5/c1-19-11(16)8-9(12)6-4-5(14(17)18)2-3-7(6)13-10(8)15/h2-4H,1H3,(H3,12,13,15)
InChIKeyAQYLLNGCYHKIFA-UHFFFAOYSA-N
XLogP0.81
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one
CID 19926876
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
4-hydroxy-N-(4-methoxyphenyl)-6-nitro-2-oxo-1H-quinoline-3-carboxamide
CID 176509093
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
6-nitro-9H-carbazol-3-amine
CID 175861785
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 75530455
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 10882134
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate (CID 14663488) is methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2[nH]c1=O.
What is the InChIKey of methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is AQYLLNGCYHKIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c1-19-11(16)8-9(12)6-4-5(14(17)18)2-3-7(6)13-10(8)15/h2-4H,1H3,(H3,12,13,15).
What are the key properties of methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate?
methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 263.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 14663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).