1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione

C13H20N2O3 — CID 112598051

IUPAC1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCC1CCC(CCN2C(=O)CC(=O)NC2=O)CC1
InChIInChI=1S/C13H20N2O3/c1-9-2-4-10(5-3-9)6-7-15-12(17)8-11(16)14-13(15)18/h9-10H,2-8H2,1H3,(H,14,16,18)
InChIKeyCIQCIAXXBONOGF-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.67
Rot. Bonds3

About 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione

1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 112598051) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID112598051
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCC1CCC(CCN2C(=O)CC(=O)NC2=O)CC1
InChIInChI=1S/C13H20N2O3/c1-9-2-4-10(5-3-9)6-7-15-12(17)8-11(16)14-13(15)18/h9-10H,2-8H2,1H3,(H,14,16,18)
InChIKeyCIQCIAXXBONOGF-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 112598051) is 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione is CC1CCC(CCN2C(=O)CC(=O)NC2=O)CC1.
What is the InChIKey of 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is CIQCIAXXBONOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-2-4-10(5-3-9)6-7-15-12(17)8-11(16)14-13(15)18/h9-10H,2-8H2,1H3,(H,14,16,18).
What are the key properties of 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione?
1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 252.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).