1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one

C17H17ClN4O4 — CID 120738455

IUPAC1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O4/c18-14-4-2-1-3-13(14)15-9-19-7-8-21(15)17(24)11-20-10-12(22(25)26)5-6-16(20)23/h1-6,10,15,19H,7-9,11H2
InChIKeyGHMLANVJPLRNEW-UHFFFAOYSA-N
MW376.80 g/mol
LogP1.58
Rot. Bonds4

About 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one

1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 120738455) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID120738455
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O4/c18-14-4-2-1-3-13(14)15-9-19-7-8-21(15)17(24)11-20-10-12(22(25)26)5-6-16(20)23/h1-6,10,15,19H,7-9,11H2
InChIKeyGHMLANVJPLRNEW-UHFFFAOYSA-N
XLogP1.58
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 51.58
H-Bond Donors ≤ 51
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

2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120738607
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 120739166
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 120739165
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione;hydrochloride
CID 120739581
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120738248
N-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 120739448
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 120739908
2-(4-bromopyrazol-1-yl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120738669
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one
CID 120738227

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one (CID 120738455) is 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is GHMLANVJPLRNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c18-14-4-2-1-3-13(14)15-9-19-7-8-21(15)17(24)11-20-10-12(22(25)26)5-6-16(20)23/h1-6,10,15,19H,7-9,11H2.
What are the key properties of 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 376.80 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 120738455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).