8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

C14H22N2O2 — CID 91586981

IUPAC8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC1C=CCCNC(=O)C=CC(C(C)C)NC1=O
InChIInChI=1S/C14H22N2O2/c1-10(2)12-7-8-13(17)15-9-5-4-6-11(3)14(18)16-12/h4,6-8,10-12H,5,9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyHEKACLPWYJRNQD-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.40
Rot. Bonds1

About 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (PubChem CID 91586981) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.

Molecular Properties

Compound Name8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
PubChem CID91586981
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC1C=CCCNC(=O)C=CC(C(C)C)NC1=O
InChIInChI=1S/C14H22N2O2/c1-10(2)12-7-8-13(17)15-9-5-4-6-11(3)14(18)16-12/h4,6-8,10-12H,5,9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyHEKACLPWYJRNQD-UHFFFAOYSA-N
XLogP1.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.40
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 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The IUPAC name of 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (CID 91586981) is 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.
What is the SMILES notation for 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The canonical SMILES for 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is CC1C=CCCNC(=O)C=CC(C(C)C)NC1=O.
What is the InChIKey of 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The InChIKey is HEKACLPWYJRNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(2)12-7-8-13(17)15-9-5-4-6-11(3)14(18)16-12/h4,6-8,10-12H,5,9H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione has a molecular weight of 250.34 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is sourced from PubChem (CID 91586981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).