1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

C14H23ClN2O3 — CID 13177933

IUPAC1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CCCCCCCl)C1=O
InChIInChI=1S/C14H23ClN2O3/c1-3-14(4-2)11(18)16-13(20)17(12(14)19)10-8-6-5-7-9-15/h3-10H2,1-2H3,(H,16,18,20)
InChIKeyIMCNAMJSAJSLTH-UHFFFAOYSA-N
MW302.80 g/mol
LogP2.67
Rot. Bonds8

About 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 13177933) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID13177933
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Name1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CCCCCCCl)C1=O
InChIInChI=1S/C14H23ClN2O3/c1-3-14(4-2)11(18)16-13(20)17(12(14)19)10-8-6-5-7-9-15/h3-10H2,1-2H3,(H,16,18,20)
InChIKeyIMCNAMJSAJSLTH-UHFFFAOYSA-N
XLogP2.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 13177933) is 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(CCCCCCCl)C1=O.
What is the InChIKey of 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IMCNAMJSAJSLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3/c1-3-14(4-2)11(18)16-13(20)17(12(14)19)10-8-6-5-7-9-15/h3-10H2,1-2H3,(H,16,18,20).
What are the key properties of 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 302.80 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 13177933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).