1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

C19H18ClN3O4 — CID 33135870

IUPAC1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClN3O4/c20-16-6-3-5-15(12-16)19(25)22-10-8-21(9-11-22)18(24)13-14-4-1-2-7-17(14)23(26)27/h1-7,12H,8-11,13H2
InChIKeyHUWGZKURZVFBEQ-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 33135870) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID33135870
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClN3O4/c20-16-6-3-5-15(12-16)19(25)22-10-8-21(9-11-22)18(24)13-14-4-1-2-7-17(14)23(26)27/h1-7,12H,8-11,13H2
InChIKeyHUWGZKURZVFBEQ-UHFFFAOYSA-N
XLogP2.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.78
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

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 33135080
2-(5-bromo-2-chlorophenyl)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]ethanone
CID 166358982
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18115116
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 60615923
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 33135870) is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is HUWGZKURZVFBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c20-16-6-3-5-15(12-16)19(25)22-10-8-21(9-11-22)18(24)13-14-4-1-2-7-17(14)23(26)27/h1-7,12H,8-11,13H2.
What are the key properties of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 387.82 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 33135870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).