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

C17H16ClN3O3 — CID 710716

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-14-4-2-5-15(12-14)19-7-9-20(10-8-19)17(22)13-3-1-6-16(11-13)21(23)24/h1-6,11-12H,7-10H2
InChIKeyRBPFPQHWRXDLGK-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.21
Rot. Bonds3

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

[4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 710716) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID710716
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-14-4-2-5-15(12-14)19-7-9-20(10-8-19)17(22)13-3-1-6-16(11-13)21(23)24/h1-6,11-12H,7-10H2
InChIKeyRBPFPQHWRXDLGK-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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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 710716) is [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is RBPFPQHWRXDLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-14-4-2-5-15(12-14)19-7-9-20(10-8-19)17(22)13-3-1-6-16(11-13)21(23)24/h1-6,11-12H,7-10H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(3-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-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 710716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).