2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one

C11H17NO4 — CID 586924

IUPAC2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one
SMILESCC1CCCC(C(=O)CCC[N+](=O)[O-])C1=O
InChIInChI=1S/C11H17NO4/c1-8-4-2-5-9(11(8)14)10(13)6-3-7-12(15)16/h8-9H,2-7H2,1H3
InChIKeyZLXYOTHVTKYGJJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.62
Rot. Bonds5

About 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one

2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one (PubChem CID 586924) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one
PubChem CID586924
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one
SMILESCC1CCCC(C(=O)CCC[N+](=O)[O-])C1=O
InChIInChI=1S/C11H17NO4/c1-8-4-2-5-9(11(8)14)10(13)6-3-7-12(15)16/h8-9H,2-7H2,1H3
InChIKeyZLXYOTHVTKYGJJ-UHFFFAOYSA-N
XLogP1.62
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-6-(4-nitrobutanoyl)cyclohexan-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-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one?
The IUPAC name of 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one (CID 586924) is 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one.
What is the SMILES notation for 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one?
The canonical SMILES for 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one is CC1CCCC(C(=O)CCC[N+](=O)[O-])C1=O.
What is the InChIKey of 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one?
The InChIKey is ZLXYOTHVTKYGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8-4-2-5-9(11(8)14)10(13)6-3-7-12(15)16/h8-9H,2-7H2,1H3.
What are the key properties of 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one?
2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one has a molecular weight of 227.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-nitrobutanoyl)cyclohexan-1-one is sourced from PubChem (CID 586924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).