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

C18H18BrN3O3 — CID 55742672

IUPAC2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18BrN3O3/c19-15-6-4-14(5-7-15)12-18(23)21-10-8-20(9-11-21)16-2-1-3-17(13-16)22(24)25/h1-7,13H,8-12H2
InChIKeyYWXRVYZQCNLBNO-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.25
Rot. Bonds4

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

2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55742672) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55742672
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18BrN3O3/c19-15-6-4-14(5-7-15)12-18(23)21-10-8-20(9-11-21)16-2-1-3-17(13-16)22(24)25/h1-7,13H,8-12H2
InChIKeyYWXRVYZQCNLBNO-UHFFFAOYSA-N
XLogP3.25
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.25
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-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119858368
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
2-(4-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 94826197
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 94179180
2-morpholin-2-yl-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 119858383
(1-aminocyclopentyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119858355
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (CID 55742672) is 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YWXRVYZQCNLBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c19-15-6-4-14(5-7-15)12-18(23)21-10-8-20(9-11-21)16-2-1-3-17(13-16)22(24)25/h1-7,13H,8-12H2.
What are the key properties of 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 404.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55742672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).