1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione

C15H25NO2 — CID 20713837

IUPAC1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione
SMILESCC1CCCCCN1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C15H25NO2/c1-12-8-4-3-7-11-16(12)15(18)14(17)13-9-5-2-6-10-13/h12-13H,2-11H2,1H3
InChIKeyHKYMAGXAOLHAIM-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.93
Rot. Bonds2

About 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione

1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione (PubChem CID 20713837) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione
PubChem CID20713837
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione
SMILESCC1CCCCCN1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C15H25NO2/c1-12-8-4-3-7-11-16(12)15(18)14(17)13-9-5-2-6-10-13/h12-13H,2-11H2,1H3
InChIKeyHKYMAGXAOLHAIM-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
The IUPAC name of 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione (CID 20713837) is 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione is CC1CCCCCN1C(=O)C(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
The InChIKey is HKYMAGXAOLHAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-12-8-4-3-7-11-16(12)15(18)14(17)13-9-5-2-6-10-13/h12-13H,2-11H2,1H3.
What are the key properties of 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione has a molecular weight of 251.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-methylazepan-1-yl)ethane-1,2-dione is sourced from PubChem (CID 20713837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).