4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine

C10H13N — CID 166823919

IUPAC4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine
SMILESCC1=NC=CC2CCCC2=C1
InChIInChI=1S/C10H13N/c1-8-7-10-4-2-3-9(10)5-6-11-8/h5-7,9H,2-4H2,1H3
InChIKeyLVIWDSXQCOJGDB-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.70
Rot. Bonds

About 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine

4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine (PubChem CID 166823919) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine.

Molecular Properties

Compound Name4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine
PubChem CID166823919
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine
SMILESCC1=NC=CC2CCCC2=C1
InChIInChI=1S/C10H13N/c1-8-7-10-4-2-3-9(10)5-6-11-8/h5-7,9H,2-4H2,1H3
InChIKeyLVIWDSXQCOJGDB-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine?
The IUPAC name of 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine (CID 166823919) is 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine.
What is the SMILES notation for 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine?
The canonical SMILES for 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine is CC1=NC=CC2CCCC2=C1.
What is the InChIKey of 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine?
The InChIKey is LVIWDSXQCOJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-8-7-10-4-2-3-9(10)5-6-11-8/h5-7,9H,2-4H2,1H3.
What are the key properties of 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine?
4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine has a molecular weight of 147.22 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6,7,8,8a-tetrahydrocyclopenta[d]azepine is sourced from PubChem (CID 166823919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).