3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine

C11H15N — CID 139482600

IUPAC3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine
SMILESCC1(C)C=CC2=C(CCC2)N=C1
InChIInChI=1S/C11H15N/c1-11(2)7-6-9-4-3-5-10(9)12-8-11/h6-8H,3-5H2,1-2H3
InChIKeyQZRLOXBXXYTGQK-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.09
Rot. Bonds

About 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine

3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine (PubChem CID 139482600) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine.

Molecular Properties

Compound Name3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine
PubChem CID139482600
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine
SMILESCC1(C)C=CC2=C(CCC2)N=C1
InChIInChI=1S/C11H15N/c1-11(2)7-6-9-4-3-5-10(9)12-8-11/h6-8H,3-5H2,1-2H3
InChIKeyQZRLOXBXXYTGQK-UHFFFAOYSA-N
XLogP3.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine?
The IUPAC name of 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine (CID 139482600) is 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine.
What is the SMILES notation for 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine?
The canonical SMILES for 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine is CC1(C)C=CC2=C(CCC2)N=C1.
What is the InChIKey of 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine?
The InChIKey is QZRLOXBXXYTGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-11(2)7-6-9-4-3-5-10(9)12-8-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine?
3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine has a molecular weight of 161.25 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7,8-dihydro-6H-cyclopenta[b]azepine is sourced from PubChem (CID 139482600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).