diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate

C16H18N2O7 — CID 44518076

IUPACdiethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N2O7/c1-4-24-14(20)16(15(21)25-5-2)9-13(19)17(3)12-7-6-10(18(22)23)8-11(12)16/h6-8H,4-5,9H2,1-3H3
InChIKeyYOXLBUCBDYKXRO-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.33
Rot. Bonds5

About diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate

diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate (PubChem CID 44518076) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
PubChem CID44518076
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Namediethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N2O7/c1-4-24-14(20)16(15(21)25-5-2)9-13(19)17(3)12-7-6-10(18(22)23)8-11(12)16/h6-8H,4-5,9H2,1-3H3
InChIKeyYOXLBUCBDYKXRO-UHFFFAOYSA-N
XLogP1.33
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate
CID 66758994
diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 135067401
ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 132502967
(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657682
ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate
CID 118526325
ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
CID 56945773
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
9,9,10-trimethyl-2-nitroacridine
CID 53253608
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681

Frequently Asked Questions

What is the IUPAC name of diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate?
The IUPAC name of diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate (CID 44518076) is diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate.
What is the SMILES notation for diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate?
The canonical SMILES for diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)N(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate?
The InChIKey is YOXLBUCBDYKXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-4-24-14(20)16(15(21)25-5-2)9-13(19)17(3)12-7-6-10(18(22)23)8-11(12)16/h6-8H,4-5,9H2,1-3H3.
What are the key properties of diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate?
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate has a molecular weight of 350.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate is sourced from PubChem (CID 44518076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).