1-oxa-4,7-diazacyclododec-9-ene

C9H18N2O — CID 146242330

IUPAC1-oxa-4,7-diazacyclododec-9-ene
SMILESC1=CCNCCNCCOCC1
InChIInChI=1S/C9H18N2O/c1-2-4-10-5-6-11-7-9-12-8-3-1/h1-2,10-11H,3-9H2
InChIKeyZCFSWCNCCBTNHL-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.14
Rot. Bonds

About 1-oxa-4,7-diazacyclododec-9-ene

1-oxa-4,7-diazacyclododec-9-ene (PubChem CID 146242330) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-oxa-4,7-diazacyclododec-9-ene.

Molecular Properties

Compound Name1-oxa-4,7-diazacyclododec-9-ene
PubChem CID146242330
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-oxa-4,7-diazacyclododec-9-ene
SMILESC1=CCNCCNCCOCC1
InChIInChI=1S/C9H18N2O/c1-2-4-10-5-6-11-7-9-12-8-3-1/h1-2,10-11H,3-9H2
InChIKeyZCFSWCNCCBTNHL-UHFFFAOYSA-N
XLogP0.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-oxa-4,7-diazacyclododec-9-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-oxa-4,7-diazacyclododec-9-ene?
The IUPAC name of 1-oxa-4,7-diazacyclododec-9-ene (CID 146242330) is 1-oxa-4,7-diazacyclododec-9-ene.
What is the SMILES notation for 1-oxa-4,7-diazacyclododec-9-ene?
The canonical SMILES for 1-oxa-4,7-diazacyclododec-9-ene is C1=CCNCCNCCOCC1.
What is the InChIKey of 1-oxa-4,7-diazacyclododec-9-ene?
The InChIKey is ZCFSWCNCCBTNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-4-10-5-6-11-7-9-12-8-3-1/h1-2,10-11H,3-9H2.
What are the key properties of 1-oxa-4,7-diazacyclododec-9-ene?
1-oxa-4,7-diazacyclododec-9-ene has a molecular weight of 170.26 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4,7-diazacyclododec-9-ene is sourced from PubChem (CID 146242330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).