6-propoxy-3H-azepine

C9H13NO — CID 123360152

IUPAC6-propoxy-3H-azepine
SMILESCCCOC1=CN=CCC=C1
InChIInChI=1S/C9H13NO/c1-2-7-11-9-5-3-4-6-10-8-9/h3,5-6,8H,2,4,7H2,1H3
InChIKeyBMRQTNRVURREGQ-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.29
Rot. Bonds3

About 6-propoxy-3H-azepine

6-propoxy-3H-azepine (PubChem CID 123360152) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 6-propoxy-3H-azepine.

Molecular Properties

Compound Name6-propoxy-3H-azepine
PubChem CID123360152
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name6-propoxy-3H-azepine
SMILESCCCOC1=CN=CCC=C1
InChIInChI=1S/C9H13NO/c1-2-7-11-9-5-3-4-6-10-8-9/h3,5-6,8H,2,4,7H2,1H3
InChIKeyBMRQTNRVURREGQ-UHFFFAOYSA-N
XLogP2.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propoxy-3H-azepine?
The IUPAC name of 6-propoxy-3H-azepine (CID 123360152) is 6-propoxy-3H-azepine.
What is the SMILES notation for 6-propoxy-3H-azepine?
The canonical SMILES for 6-propoxy-3H-azepine is CCCOC1=CN=CCC=C1.
What is the InChIKey of 6-propoxy-3H-azepine?
The InChIKey is BMRQTNRVURREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-7-11-9-5-3-4-6-10-8-9/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 6-propoxy-3H-azepine?
6-propoxy-3H-azepine has a molecular weight of 151.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propoxy-3H-azepine is sourced from PubChem (CID 123360152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).