6-(4-methylphenyl)-5-nitropiperidin-2-one

C12H14N2O3 — CID 2731806

IUPAC6-(4-methylphenyl)-5-nitropiperidin-2-one
SMILESCc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3/c1-8-2-4-9(5-3-8)12-10(14(16)17)6-7-11(15)13-12/h2-5,10,12H,6-7H2,1H3,(H,13,15)
InChIKeyDLQZVKNZVDCCIV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.59
Rot. Bonds2

About 6-(4-methylphenyl)-5-nitropiperidin-2-one

6-(4-methylphenyl)-5-nitropiperidin-2-one (PubChem CID 2731806) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(4-methylphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-5-nitropiperidin-2-one
PubChem CID2731806
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-(4-methylphenyl)-5-nitropiperidin-2-one
SMILESCc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3/c1-8-2-4-9(5-3-8)12-10(14(16)17)6-7-11(15)13-12/h2-5,10,12H,6-7H2,1H3,(H,13,15)
InChIKeyDLQZVKNZVDCCIV-UHFFFAOYSA-N
XLogP1.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(4-methylphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(4-methylphenyl)-5-nitropiperidin-2-one (CID 2731806) is 6-(4-methylphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(4-methylphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(4-methylphenyl)-5-nitropiperidin-2-one is Cc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-methylphenyl)-5-nitropiperidin-2-one?
The InChIKey is DLQZVKNZVDCCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-2-4-9(5-3-8)12-10(14(16)17)6-7-11(15)13-12/h2-5,10,12H,6-7H2,1H3,(H,13,15).
What are the key properties of 6-(4-methylphenyl)-5-nitropiperidin-2-one?
6-(4-methylphenyl)-5-nitropiperidin-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2731806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).