(4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

C17H16ClN3O3 — CID 767837

IUPAC(4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyXWLKCYUAGDQDCP-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.21
Rot. Bonds3

About (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

(4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 767837) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID767837
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name(4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyXWLKCYUAGDQDCP-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-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (CID 767837) is (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is XWLKCYUAGDQDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of (4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
(4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)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-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 767837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).