methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C20H21N3O7 — CID 55667682

IUPACmethyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C20H21N3O7/c1-20(2,3)19(27)21-14-7-5-12(6-8-14)16(24)11-22-10-13(18(26)30-4)9-15(17(22)25)23(28)29/h5-10H,11H2,1-4H3,(H,21,27)
InChIKeyDZCXRUJGISMQBY-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.41
Rot. Bonds6

About methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667682) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667682
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Namemethyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C20H21N3O7/c1-20(2,3)19(27)21-14-7-5-12(6-8-14)16(24)11-22-10-13(18(26)30-4)9-15(17(22)25)23(28)29/h5-10H,11H2,1-4H3,(H,21,27)
InChIKeyDZCXRUJGISMQBY-UHFFFAOYSA-N
XLogP2.41
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667481
methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667611
methyl 1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667475
methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667500
methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665260
methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 75503023
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667426
methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665215
methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665085
methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665219

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667682) is methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is DZCXRUJGISMQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-20(2,3)19(27)21-14-7-5-12(6-8-14)16(24)11-22-10-13(18(26)30-4)9-15(17(22)25)23(28)29/h5-10H,11H2,1-4H3,(H,21,27).
What are the key properties of methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).