[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone

C17H16ClN3O3 — CID 739922

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-13-4-3-5-14(12-13)19-8-10-20(11-9-19)17(22)15-6-1-2-7-16(15)21(23)24/h1-7,12H,8-11H2
InChIKeyVDAZODANMIWYFR-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.21
Rot. Bonds3

About [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 739922) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID739922
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-13-4-3-5-14(12-13)19-8-10-20(11-9-19)17(22)15-6-1-2-7-16(15)21(23)24/h1-7,12H,8-11H2
InChIKeyVDAZODANMIWYFR-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

(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
[2-(aminomethyl)phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 110452050
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110692830
(2-nitro-4-phenylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 151936086
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
[1-(2-chlorobenzoyl)piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 17223304
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone (CID 739922) is [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is VDAZODANMIWYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-13-4-3-5-14(12-13)19-8-10-20(11-9-19)17(22)15-6-1-2-7-16(15)21(23)24/h1-7,12H,8-11H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(2-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]-(2-nitrophenyl)methanone is sourced from PubChem (CID 739922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).