6-(2-methoxyphenyl)-5-nitropiperidin-2-one

C12H14N2O4 — CID 2731813

IUPAC6-(2-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-18-10-5-3-2-4-8(10)12-9(14(16)17)6-7-11(15)13-12/h2-5,9,12H,6-7H2,1H3,(H,13,15)
InChIKeyXLHBDHDXTFIGJA-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.29
Rot. Bonds3

About 6-(2-methoxyphenyl)-5-nitropiperidin-2-one

6-(2-methoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 2731813) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-5-nitropiperidin-2-one
PubChem CID2731813
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name6-(2-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-18-10-5-3-2-4-8(10)12-9(14(16)17)6-7-11(15)13-12/h2-5,9,12H,6-7H2,1H3,(H,13,15)
InChIKeyXLHBDHDXTFIGJA-UHFFFAOYSA-N
XLogP1.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.29
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'}

Analyze 6-(2-methoxyphenyl)-5-nitropiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(2-methoxyphenyl)-5-nitropiperidin-2-one (CID 2731813) is 6-(2-methoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(2-methoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(2-methoxyphenyl)-5-nitropiperidin-2-one is COc1ccccc1C1NC(=O)CCC1[N+](=O)[O-].
What is the InChIKey of 6-(2-methoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is XLHBDHDXTFIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-10-5-3-2-4-8(10)12-9(14(16)17)6-7-11(15)13-12/h2-5,9,12H,6-7H2,1H3,(H,13,15).
What are the key properties of 6-(2-methoxyphenyl)-5-nitropiperidin-2-one?
6-(2-methoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2731813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).