methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate

C12H10N2O6 — CID 54677611

IUPACmethyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccc([N+](=O)[O-])cc2n(C)c1=O
InChIInChI=1S/C12H10N2O6/c1-13-8-5-6(14(18)19)3-4-7(8)10(15)9(11(13)16)12(17)20-2/h3-5,15H,1-2H3
InChIKeyMCBNRFIYCHGHIU-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.94
Rot. Bonds2

About methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate

methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate (PubChem CID 54677611) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
PubChem CID54677611
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Namemethyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccc([N+](=O)[O-])cc2n(C)c1=O
InChIInChI=1S/C12H10N2O6/c1-13-8-5-6(14(18)19)3-4-7(8)10(15)9(11(13)16)12(17)20-2/h3-5,15H,1-2H3
InChIKeyMCBNRFIYCHGHIU-UHFFFAOYSA-N
XLogP0.94
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one
CID 54716364
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
3-methoxy-4-(methoxymethoxy)-1-methyl-7-nitroquinolin-2-one
CID 23300226
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
4-hydroxy-1-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]quinolin-2-one
CID 54698785
4-hydroxy-1-methyl-3-[C-methyl-N-(3-nitrophenyl)carbonimidoyl]quinolin-2-one
CID 135457185
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
4-hydroxy-1-methyl-3-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]quinolin-2-one
CID 135496935
4-hydroxy-1-methyl-3-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]quinolin-2-one
CID 135454223
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate (CID 54677611) is methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate is COC(=O)c1c(O)c2ccc([N+](=O)[O-])cc2n(C)c1=O.
What is the InChIKey of methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate?
The InChIKey is MCBNRFIYCHGHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-13-8-5-6(14(18)19)3-4-7(8)10(15)9(11(13)16)12(17)20-2/h3-5,15H,1-2H3.
What are the key properties of methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate?
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate has a molecular weight of 278.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54677611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).