3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one

C12H14N2O4 — CID 59438453

IUPAC3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one
SMILESCN1CC(c2ccccc2)([N+](=O)[O-])CC(O)C1=O
InChIInChI=1S/C12H14N2O4/c1-13-8-12(14(17)18,7-10(15)11(13)16)9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3
InChIKeyHZODHHHNADNIRF-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.38
Rot. Bonds2

About 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one

3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one (PubChem CID 59438453) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one
PubChem CID59438453
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one
SMILESCN1CC(c2ccccc2)([N+](=O)[O-])CC(O)C1=O
InChIInChI=1S/C12H14N2O4/c1-13-8-12(14(17)18,7-10(15)11(13)16)9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3
InChIKeyHZODHHHNADNIRF-UHFFFAOYSA-N
XLogP0.38
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one?
The IUPAC name of 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one (CID 59438453) is 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one is CN1CC(c2ccccc2)([N+](=O)[O-])CC(O)C1=O.
What is the InChIKey of 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one?
The InChIKey is HZODHHHNADNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-13-8-12(14(17)18,7-10(15)11(13)16)9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3.
What are the key properties of 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one?
3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one has a molecular weight of 250.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one is sourced from PubChem (CID 59438453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).