5-methyl-2-nitro-2-phenylcyclohexan-1-one

C13H15NO3 — CID 156783405

IUPAC5-methyl-2-nitro-2-phenylcyclohexan-1-one
SMILESCC1CCC(c2ccccc2)([N+](=O)[O-])C(=O)C1
InChIInChI=1S/C13H15NO3/c1-10-7-8-13(14(16)17,12(15)9-10)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyHYNRWGYTOZHIKX-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.55
Rot. Bonds2

About 5-methyl-2-nitro-2-phenylcyclohexan-1-one

5-methyl-2-nitro-2-phenylcyclohexan-1-one (PubChem CID 156783405) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-methyl-2-nitro-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-nitro-2-phenylcyclohexan-1-one
PubChem CID156783405
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5-methyl-2-nitro-2-phenylcyclohexan-1-one
SMILESCC1CCC(c2ccccc2)([N+](=O)[O-])C(=O)C1
InChIInChI=1S/C13H15NO3/c1-10-7-8-13(14(16)17,12(15)9-10)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyHYNRWGYTOZHIKX-UHFFFAOYSA-N
XLogP2.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
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'}

Analyze 5-methyl-2-nitro-2-phenylcyclohexan-1-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 5-methyl-2-nitro-2-phenylcyclohexan-1-one?
The IUPAC name of 5-methyl-2-nitro-2-phenylcyclohexan-1-one (CID 156783405) is 5-methyl-2-nitro-2-phenylcyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-nitro-2-phenylcyclohexan-1-one?
The canonical SMILES for 5-methyl-2-nitro-2-phenylcyclohexan-1-one is CC1CCC(c2ccccc2)([N+](=O)[O-])C(=O)C1.
What is the InChIKey of 5-methyl-2-nitro-2-phenylcyclohexan-1-one?
The InChIKey is HYNRWGYTOZHIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10-7-8-13(14(16)17,12(15)9-10)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 5-methyl-2-nitro-2-phenylcyclohexan-1-one?
5-methyl-2-nitro-2-phenylcyclohexan-1-one has a molecular weight of 233.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-2-phenylcyclohexan-1-one is sourced from PubChem (CID 156783405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).