2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one

C14H18BrN3O3 — CID 114327555

IUPAC2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18BrN3O3/c1-14(2,15)13(19)17-8-6-16(7-9-17)11-4-3-5-12(10-11)18(20)21/h3-5,10H,6-9H2,1-2H3
InChIKeyZWKHHWJLFODXIB-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.42
Rot. Bonds3

About 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one

2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 114327555) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID114327555
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18BrN3O3/c1-14(2,15)13(19)17-8-6-16(7-9-17)11-4-3-5-12(10-11)18(20)21/h3-5,10H,6-9H2,1-2H3
InChIKeyZWKHHWJLFODXIB-UHFFFAOYSA-N
XLogP2.42
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
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-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742672
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
(1-aminocyclopentyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119858355
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one (CID 114327555) is 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one is CC(C)(Br)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZWKHHWJLFODXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-14(2,15)13(19)17-8-6-16(7-9-17)11-4-3-5-12(10-11)18(20)21/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one?
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 356.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 114327555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).