(3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

C13H20N2O2 — CID 121329925

IUPAC(3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCC/C=C/CC(=O)N1
InChIInChI=1S/C13H20N2O2/c1-10(2)11-7-8-12(16)14-9-5-3-4-6-13(17)15-11/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,14,16)(H,15,17)/b4-3+,8-7+/t11-/m1/s1
InChIKeyAHIJVKIWXCUKJB-TTXOIBPASA-N
MW236.31 g/mol
LogP1.15
Rot. Bonds1

About (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

(3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (PubChem CID 121329925) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.

Molecular Properties

Compound Name(3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
PubChem CID121329925
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCC/C=C/CC(=O)N1
InChIInChI=1S/C13H20N2O2/c1-10(2)11-7-8-12(16)14-9-5-3-4-6-13(17)15-11/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,14,16)(H,15,17)/b4-3+,8-7+/t11-/m1/s1
InChIKeyAHIJVKIWXCUKJB-TTXOIBPASA-N
XLogP1.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The IUPAC name of (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (CID 121329925) is (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.
What is the SMILES notation for (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The canonical SMILES for (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is CC(C)[C@H]1/C=C/C(=O)NCC/C=C/CC(=O)N1.
What is the InChIKey of (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The InChIKey is AHIJVKIWXCUKJB-TTXOIBPASA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)11-7-8-12(16)14-9-5-3-4-6-13(17)15-11/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,14,16)(H,15,17)/b4-3+,8-7+/t11-/m1/s1.
What are the key properties of (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
(3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione has a molecular weight of 236.31 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,9E)-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is sourced from PubChem (CID 121329925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).