2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one

C14H17NO3 — CID 562366

IUPAC2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one
SMILESCC1CC([N+](=O)[O-])C(c2ccccc2)C(C)C1=O
InChIInChI=1S/C14H17NO3/c1-9-8-12(15(17)18)13(10(2)14(9)16)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3
InChIKeyFCKXGTBPFNRWQX-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.66
Rot. Bonds2

About 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one

2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one (PubChem CID 562366) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one
PubChem CID562366
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one
SMILESCC1CC([N+](=O)[O-])C(c2ccccc2)C(C)C1=O
InChIInChI=1S/C14H17NO3/c1-9-8-12(15(17)18)13(10(2)14(9)16)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3
InChIKeyFCKXGTBPFNRWQX-UHFFFAOYSA-N
XLogP2.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.66
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 2,6-dimethyl-4-nitro-3-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 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one?
The IUPAC name of 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one (CID 562366) is 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one.
What is the SMILES notation for 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one?
The canonical SMILES for 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one is CC1CC([N+](=O)[O-])C(c2ccccc2)C(C)C1=O.
What is the InChIKey of 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one?
The InChIKey is FCKXGTBPFNRWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-8-12(15(17)18)13(10(2)14(9)16)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one?
2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one has a molecular weight of 247.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitro-3-phenylcyclohexan-1-one is sourced from PubChem (CID 562366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).