7-methoxy-3,6-dihydro-2H-azepine

C7H11NO — CID 59656181

IUPAC7-methoxy-3,6-dihydro-2H-azepine
SMILESCOC1=NCCC=CC1
InChIInChI=1S/C7H11NO/c1-9-7-5-3-2-4-6-8-7/h2-3H,4-6H2,1H3
InChIKeyDOGSYDRCUJRGLA-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.38
Rot. Bonds

About 7-methoxy-3,6-dihydro-2H-azepine

7-methoxy-3,6-dihydro-2H-azepine (PubChem CID 59656181) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 7-methoxy-3,6-dihydro-2H-azepine.

Molecular Properties

Compound Name7-methoxy-3,6-dihydro-2H-azepine
PubChem CID59656181
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name7-methoxy-3,6-dihydro-2H-azepine
SMILESCOC1=NCCC=CC1
InChIInChI=1S/C7H11NO/c1-9-7-5-3-2-4-6-8-7/h2-3H,4-6H2,1H3
InChIKeyDOGSYDRCUJRGLA-UHFFFAOYSA-N
XLogP1.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.38
H-Bond Donors ≤ 50
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 7-methoxy-3,6-dihydro-2H-azepine?
The IUPAC name of 7-methoxy-3,6-dihydro-2H-azepine (CID 59656181) is 7-methoxy-3,6-dihydro-2H-azepine.
What is the SMILES notation for 7-methoxy-3,6-dihydro-2H-azepine?
The canonical SMILES for 7-methoxy-3,6-dihydro-2H-azepine is COC1=NCCC=CC1.
What is the InChIKey of 7-methoxy-3,6-dihydro-2H-azepine?
The InChIKey is DOGSYDRCUJRGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-9-7-5-3-2-4-6-8-7/h2-3H,4-6H2,1H3.
What are the key properties of 7-methoxy-3,6-dihydro-2H-azepine?
7-methoxy-3,6-dihydro-2H-azepine has a molecular weight of 125.17 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,6-dihydro-2H-azepine is sourced from PubChem (CID 59656181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).