1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide

C17H17ClN4O5 — CID 55546776

IUPAC1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCCC(NC(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O5/c1-2-14(10-3-5-11(18)6-4-10)20-15(23)9-21-8-12(22(26)27)7-13(16(19)24)17(21)25/h3-8,14H,2,9H2,1H3,(H2,19,24)(H,20,23)
InChIKeyYLEWBMNXZKMWNI-UHFFFAOYSA-N
MW392.80 g/mol
LogP1.78
Rot. Bonds7

About 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide

1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide (PubChem CID 55546776) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
PubChem CID55546776
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC Name1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCCC(NC(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O5/c1-2-14(10-3-5-11(18)6-4-10)20-15(23)9-21-8-12(22(26)27)7-13(16(19)24)17(21)25/h3-8,14H,2,9H2,1H3,(H2,19,24)(H,20,23)
InChIKeyYLEWBMNXZKMWNI-UHFFFAOYSA-N
XLogP1.78
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34351279
1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 94386546
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
5-nitro-2-oxo-1-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]pyridine-3-carboxamide
CID 55531473
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 42944838
1-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25490131
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
1-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25379996
5-nitro-2-oxo-1-[2-oxo-2-[[4-(4-propylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 39037579
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 8632461
1-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 42942061
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8632535

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide (CID 55546776) is 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide is CCC(NC(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The InChIKey is YLEWBMNXZKMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5/c1-2-14(10-3-5-11(18)6-4-10)20-15(23)9-21-8-12(22(26)27)7-13(16(19)24)17(21)25/h3-8,14H,2,9H2,1H3,(H2,19,24)(H,20,23).
What are the key properties of 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide has a molecular weight of 392.80 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 55546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).