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

C18H18ClN3O3 — CID 5042331

IUPAC2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-17-4-2-1-3-14(17)13-18(23)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8H,9-13H2
InChIKeyGQDLDVFZNUDOMJ-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.14
Rot. Bonds4

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

2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 5042331) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID5042331
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-17-4-2-1-3-14(17)13-18(23)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8H,9-13H2
InChIKeyGQDLDVFZNUDOMJ-UHFFFAOYSA-N
XLogP3.14
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9254435
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27146910
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 110620099
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 5042331) is 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is GQDLDVFZNUDOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-17-4-2-1-3-14(17)13-18(23)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8H,9-13H2.
What are the key properties of 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 359.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 5042331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).