1-(2-nitrobenzoyl)piperidin-4-one

C12H12N2O4 — CID 24694101

IUPAC1-(2-nitrobenzoyl)piperidin-4-one
SMILESO=C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H12N2O4/c15-9-5-7-13(8-6-9)12(16)10-3-1-2-4-11(10)14(17)18/h1-4H,5-8H2
InChIKeyFVVIBYYCFOBINZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.40
Rot. Bonds2

About 1-(2-nitrobenzoyl)piperidin-4-one

1-(2-nitrobenzoyl)piperidin-4-one (PubChem CID 24694101) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(2-nitrobenzoyl)piperidin-4-one.

Molecular Properties

Compound Name1-(2-nitrobenzoyl)piperidin-4-one
PubChem CID24694101
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-(2-nitrobenzoyl)piperidin-4-one
SMILESO=C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H12N2O4/c15-9-5-7-13(8-6-9)12(16)10-3-1-2-4-11(10)14(17)18/h1-4H,5-8H2
InChIKeyFVVIBYYCFOBINZ-UHFFFAOYSA-N
XLogP1.40
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.40
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

(4-hydroxyiminopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 24697162
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
1-(2-hydroxybenzoyl)piperidin-4-one
CID 24689914
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
1-(2-chlorobenzoyl)piperidin-4-one
CID 24693065
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175382

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrobenzoyl)piperidin-4-one?
The IUPAC name of 1-(2-nitrobenzoyl)piperidin-4-one (CID 24694101) is 1-(2-nitrobenzoyl)piperidin-4-one.
What is the SMILES notation for 1-(2-nitrobenzoyl)piperidin-4-one?
The canonical SMILES for 1-(2-nitrobenzoyl)piperidin-4-one is O=C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrobenzoyl)piperidin-4-one?
The InChIKey is FVVIBYYCFOBINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-9-5-7-13(8-6-9)12(16)10-3-1-2-4-11(10)14(17)18/h1-4H,5-8H2.
What are the key properties of 1-(2-nitrobenzoyl)piperidin-4-one?
1-(2-nitrobenzoyl)piperidin-4-one has a molecular weight of 248.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrobenzoyl)piperidin-4-one is sourced from PubChem (CID 24694101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).