1,2,3,4,5,6-hexahydrocyclopenta[b]azepine

C9H13N — CID 20608513

IUPAC1,2,3,4,5,6-hexahydrocyclopenta[b]azepine
SMILESC1=CC2=C(C1)CCCCN2
InChIInChI=1S/C9H13N/c1-2-7-10-9-6-3-5-8(9)4-1/h3,6,10H,1-2,4-5,7H2
InChIKeyCAFKAYKQYKENTD-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.97
Rot. Bonds

About 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine

1,2,3,4,5,6-hexahydrocyclopenta[b]azepine (PubChem CID 20608513) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydrocyclopenta[b]azepine
PubChem CID20608513
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name1,2,3,4,5,6-hexahydrocyclopenta[b]azepine
SMILESC1=CC2=C(C1)CCCCN2
InChIInChI=1S/C9H13N/c1-2-7-10-9-6-3-5-8(9)4-1/h3,6,10H,1-2,4-5,7H2
InChIKeyCAFKAYKQYKENTD-UHFFFAOYSA-N
XLogP1.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine?
The IUPAC name of 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine (CID 20608513) is 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine.
What is the SMILES notation for 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine?
The canonical SMILES for 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine is C1=CC2=C(C1)CCCCN2.
What is the InChIKey of 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine?
The InChIKey is CAFKAYKQYKENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-7-10-9-6-3-5-8(9)4-1/h3,6,10H,1-2,4-5,7H2.
What are the key properties of 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine?
1,2,3,4,5,6-hexahydrocyclopenta[b]azepine has a molecular weight of 135.21 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydrocyclopenta[b]azepine is sourced from PubChem (CID 20608513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).