[4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

C17H16ClN3O3 — CID 844440

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)17(22)13-2-1-3-16(12-13)21(23)24/h1-7,12H,8-11H2
InChIKeyCHWPCHMHXSWWRG-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.21
Rot. Bonds3

About [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 844440) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID844440
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)17(22)13-2-1-3-16(12-13)21(23)24/h1-7,12H,8-11H2
InChIKeyCHWPCHMHXSWWRG-UHFFFAOYSA-N
XLogP3.21
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

2-Chloro-5-nitrobenzanilide
CID 644213
(4-Chloro-3-nitrophenyl)(4-(2-fluorophenyl)piperazin-1-yl)methanone
CID 1334619
1-(2-Chloro-5-nitrobenzoyl)-4-phenylpiperazine
CID 710808
Filastatin
CID 2911546
(2-Chloro-5-nitrophenyl)[4-(4-fluorophenyl)-1-piperazinyl]methanone
CID 1104888
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
2-(4-(4-Chlorophenyl)-1-piperazinyl)-1-phenylethanone
CID 1477078
1-(4-Chlorobenzoyl)-4-(4-chlorophenyl)piperazine
CID 897167
1-(4-Chlorophenyl)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone
CID 3498566
Methanone, (4-chlorophenyl)[4-(4-fluorophenyl)-1-piperazinyl]-
CID 720118
1-Benzyl-4-(2-chloro-5-nitrobenzoyl)piperazine
CID 1070122
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 844440) is [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is CHWPCHMHXSWWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)17(22)13-2-1-3-16(12-13)21(23)24/h1-7,12H,8-11H2.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 345.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 844440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).