3,6,7,8-tetrahydrocyclopenta[b]azepine

C9H11N — CID 89373567

IUPAC3,6,7,8-tetrahydrocyclopenta[b]azepine
SMILESC1=CC2=C(CCC2)N=CC1
InChIInChI=1S/C9H11N/c1-2-7-10-9-6-3-5-8(9)4-1/h1,4,7H,2-3,5-6H2
InChIKeyFIMIZUMAOLITMP-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.46
Rot. Bonds

About 3,6,7,8-tetrahydrocyclopenta[b]azepine

3,6,7,8-tetrahydrocyclopenta[b]azepine (PubChem CID 89373567) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3,6,7,8-tetrahydrocyclopenta[b]azepine.

Molecular Properties

Compound Name3,6,7,8-tetrahydrocyclopenta[b]azepine
PubChem CID89373567
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3,6,7,8-tetrahydrocyclopenta[b]azepine
SMILESC1=CC2=C(CCC2)N=CC1
InChIInChI=1S/C9H11N/c1-2-7-10-9-6-3-5-8(9)4-1/h1,4,7H,2-3,5-6H2
InChIKeyFIMIZUMAOLITMP-UHFFFAOYSA-N
XLogP2.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,8-tetrahydrocyclopenta[b]azepine?
The IUPAC name of 3,6,7,8-tetrahydrocyclopenta[b]azepine (CID 89373567) is 3,6,7,8-tetrahydrocyclopenta[b]azepine.
What is the SMILES notation for 3,6,7,8-tetrahydrocyclopenta[b]azepine?
The canonical SMILES for 3,6,7,8-tetrahydrocyclopenta[b]azepine is C1=CC2=C(CCC2)N=CC1.
What is the InChIKey of 3,6,7,8-tetrahydrocyclopenta[b]azepine?
The InChIKey is FIMIZUMAOLITMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-7-10-9-6-3-5-8(9)4-1/h1,4,7H,2-3,5-6H2.
What are the key properties of 3,6,7,8-tetrahydrocyclopenta[b]azepine?
3,6,7,8-tetrahydrocyclopenta[b]azepine has a molecular weight of 133.19 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,8-tetrahydrocyclopenta[b]azepine is sourced from PubChem (CID 89373567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).