5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one

C14H18N2O3 — CID 2936966

IUPAC5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one
SMILESCC(C)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-9(2)10-3-5-11(6-4-10)14-12(16(18)19)7-8-13(17)15-14/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,17)
InChIKeyKAELMYGEWHEWBH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.41
Rot. Bonds3

About 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one

5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one (PubChem CID 2936966) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one
PubChem CID2936966
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one
SMILESCC(C)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-9(2)10-3-5-11(6-4-10)14-12(16(18)19)7-8-13(17)15-14/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,17)
InChIKeyKAELMYGEWHEWBH-UHFFFAOYSA-N
XLogP2.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.41
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 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one?
The IUPAC name of 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one (CID 2936966) is 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one.
What is the SMILES notation for 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one?
The canonical SMILES for 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one is CC(C)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1.
What is the InChIKey of 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one?
The InChIKey is KAELMYGEWHEWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(2)10-3-5-11(6-4-10)14-12(16(18)19)7-8-13(17)15-14/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,17).
What are the key properties of 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one?
5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(4-propan-2-ylphenyl)piperidin-2-one is sourced from PubChem (CID 2936966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).