5-ethenoxy-7-methyl-4H-azepine

C9H11NO — CID 143096904

IUPAC5-ethenoxy-7-methyl-4H-azepine
SMILESC=COC1=CC(C)=NC=CC1
InChIInChI=1S/C9H11NO/c1-3-11-9-5-4-6-10-8(2)7-9/h3-4,6-7H,1,5H2,2H3
InChIKeyZLJRNKLQNUJNSK-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.41
Rot. Bonds2

About 5-ethenoxy-7-methyl-4H-azepine

5-ethenoxy-7-methyl-4H-azepine (PubChem CID 143096904) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 5-ethenoxy-7-methyl-4H-azepine.

Molecular Properties

Compound Name5-ethenoxy-7-methyl-4H-azepine
PubChem CID143096904
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name5-ethenoxy-7-methyl-4H-azepine
SMILESC=COC1=CC(C)=NC=CC1
InChIInChI=1S/C9H11NO/c1-3-11-9-5-4-6-10-8(2)7-9/h3-4,6-7H,1,5H2,2H3
InChIKeyZLJRNKLQNUJNSK-UHFFFAOYSA-N
XLogP2.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenoxy-7-methyl-4H-azepine?
The IUPAC name of 5-ethenoxy-7-methyl-4H-azepine (CID 143096904) is 5-ethenoxy-7-methyl-4H-azepine.
What is the SMILES notation for 5-ethenoxy-7-methyl-4H-azepine?
The canonical SMILES for 5-ethenoxy-7-methyl-4H-azepine is C=COC1=CC(C)=NC=CC1.
What is the InChIKey of 5-ethenoxy-7-methyl-4H-azepine?
The InChIKey is ZLJRNKLQNUJNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-11-9-5-4-6-10-8(2)7-9/h3-4,6-7H,1,5H2,2H3.
What are the key properties of 5-ethenoxy-7-methyl-4H-azepine?
5-ethenoxy-7-methyl-4H-azepine has a molecular weight of 149.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenoxy-7-methyl-4H-azepine is sourced from PubChem (CID 143096904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).