1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone

C18H18ClN3O3 — CID 120802848

IUPAC1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O3/c19-15-5-2-4-14(11-15)17-12-20-7-8-21(17)18(23)10-13-3-1-6-16(9-13)22(24)25/h1-6,9,11,17,20H,7-8,10,12H2
InChIKeyJKUARNPDLNWWMF-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.96
Rot. Bonds4

About 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone

1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone (PubChem CID 120802848) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
PubChem CID120802848
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O3/c19-15-5-2-4-14(11-15)17-12-20-7-8-21(17)18(23)10-13-3-1-6-16(9-13)22(24)25/h1-6,9,11,17,20H,7-8,10,12H2
InChIKeyJKUARNPDLNWWMF-UHFFFAOYSA-N
XLogP2.96
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120801969
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 120803115
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120802601
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120802984
[2-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 120801979
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(2H-indazol-3-yl)ethanone;hydrochloride
CID 120803044

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone (CID 120802848) is 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone is O=C(Cc1cccc([N+](=O)[O-])c1)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
The InChIKey is JKUARNPDLNWWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-15-5-2-4-14(11-15)17-12-20-7-8-21(17)18(23)10-13-3-1-6-16(9-13)22(24)25/h1-6,9,11,17,20H,7-8,10,12H2.
What are the key properties of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone has a molecular weight of 359.81 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone is sourced from PubChem (CID 120802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).