methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate

C12H10N2O5 — CID 165370550

IUPACmethyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)c(C)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O5/c1-6-3-7-4-10(14(17)18)8(12(16)19-2)5-9(7)13-11(6)15/h3-5H,1-2H3,(H,13,15)
InChIKeyDRLRRGDQMNODLJ-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.53
Rot. Bonds2

About methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate

methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate (PubChem CID 165370550) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate
PubChem CID165370550
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Namemethyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)c(C)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O5/c1-6-3-7-4-10(14(17)18)8(12(16)19-2)5-9(7)13-11(6)15/h3-5H,1-2H3,(H,13,15)
InChIKeyDRLRRGDQMNODLJ-UHFFFAOYSA-N
XLogP1.53
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.53
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 methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-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

methyl 5-nitro-1H-indole-6-carboxylate
CID 74890529
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 18536756
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
CID 159064098
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate?
The IUPAC name of methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate (CID 165370550) is methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate?
The canonical SMILES for methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate is COC(=O)c1cc2[nH]c(=O)c(C)cc2cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate?
The InChIKey is DRLRRGDQMNODLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-6-3-7-4-10(14(17)18)8(12(16)19-2)5-9(7)13-11(6)15/h3-5H,1-2H3,(H,13,15).
What are the key properties of methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate?
methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-nitro-2-oxo-1H-quinoline-7-carboxylate is sourced from PubChem (CID 165370550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).