1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one

C11H12BrN3O3 — CID 155269752

IUPAC1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Br)c2)C(=O)C1
InChIInChI=1S/C11H12BrN3O3/c1-13-4-5-14(11(16)7-13)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyMNIZAVOWUZWENX-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.64
Rot. Bonds2

About 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one

1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one (PubChem CID 155269752) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one
PubChem CID155269752
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Br)c2)C(=O)C1
InChIInChI=1S/C11H12BrN3O3/c1-13-4-5-14(11(16)7-13)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyMNIZAVOWUZWENX-UHFFFAOYSA-N
XLogP1.64
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.64
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-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691717
4-(3-bromo-4-nitrophenyl)thiomorpholine
CID 176909155
1-(3-fluoro-4-nitrophenyl)-3-methyl-1,3-diazinan-2-one
CID 162439884
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-(6-tert-butyl-3-pyridinyl)-4-methylpiperazin-2-one
CID 134595424
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
4-(3-amino-4-nitrophenyl)morpholin-3-one
CID 66869728
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
1-(4-bromo-3-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 79767866
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
4-(4-methyl-3-nitrophenyl)morpholin-3-one
CID 165481709

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one?
The IUPAC name of 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one (CID 155269752) is 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one.
What is the SMILES notation for 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one?
The canonical SMILES for 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one is CN1CCN(c2ccc([N+](=O)[O-])c(Br)c2)C(=O)C1.
What is the InChIKey of 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one?
The InChIKey is MNIZAVOWUZWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-13-4-5-14(11(16)7-13)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one?
1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one has a molecular weight of 314.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one is sourced from PubChem (CID 155269752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).