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

C17H15N3O7 — CID 55667481

IUPACmethyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C17H15N3O7/c1-10(21)18-13-5-3-11(4-6-13)15(22)9-19-8-12(17(24)27-2)7-14(16(19)23)20(25)26/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyXMSWHJBDUKGLPM-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.38
Rot. Bonds6

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

methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667481) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667481
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Namemethyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C17H15N3O7/c1-10(21)18-13-5-3-11(4-6-13)15(22)9-19-8-12(17(24)27-2)7-14(16(19)23)20(25)26/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyXMSWHJBDUKGLPM-UHFFFAOYSA-N
XLogP1.38
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.38
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-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667682
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
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-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665096
methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 47504798
methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665085

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667481) is methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is XMSWHJBDUKGLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-10(21)18-13-5-3-11(4-6-13)15(22)9-19-8-12(17(24)27-2)7-14(16(19)23)20(25)26/h3-8H,9H2,1-2H3,(H,18,21).
What are the key properties of methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 373.32 g/mol, XLogP of 1.38, 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-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).