1-(2-bromo-3-nitrobenzoyl)piperidin-2-one

C12H11BrN2O4 — CID 132563686

IUPAC1-(2-bromo-3-nitrobenzoyl)piperidin-2-one
SMILESO=C1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H11BrN2O4/c13-11-8(4-3-5-9(11)15(18)19)12(17)14-7-2-1-6-10(14)16/h3-5H,1-2,6-7H2
InChIKeyGOGQSBQAAGAOOK-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.51
Rot. Bonds2

About 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one

1-(2-bromo-3-nitrobenzoyl)piperidin-2-one (PubChem CID 132563686) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-nitrobenzoyl)piperidin-2-one
PubChem CID132563686
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name1-(2-bromo-3-nitrobenzoyl)piperidin-2-one
SMILESO=C1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H11BrN2O4/c13-11-8(4-3-5-9(11)15(18)19)12(17)14-7-2-1-6-10(14)16/h3-5H,1-2,6-7H2
InChIKeyGOGQSBQAAGAOOK-UHFFFAOYSA-N
XLogP2.51
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104967303
1-(5-nitrofuran-2-carbonyl)azepan-2-one
CID 18916082
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
1-(2-methylbenzoyl)azepan-2-one
CID 175288999
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 172646893
(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114545544
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one?
The IUPAC name of 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one (CID 132563686) is 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one.
What is the SMILES notation for 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one?
The canonical SMILES for 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one is O=C1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one?
The InChIKey is GOGQSBQAAGAOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c13-11-8(4-3-5-9(11)15(18)19)12(17)14-7-2-1-6-10(14)16/h3-5H,1-2,6-7H2.
What are the key properties of 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one?
1-(2-bromo-3-nitrobenzoyl)piperidin-2-one has a molecular weight of 327.13 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-nitrobenzoyl)piperidin-2-one is sourced from PubChem (CID 132563686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).