2,6-dimethyl-2H-azepine

C8H11N — CID 130183539

IUPAC2,6-dimethyl-2H-azepine
SMILESCC1=CC=CC(C)N=C1
InChIInChI=1S/C8H11N/c1-7-4-3-5-8(2)9-6-7/h3-6,8H,1-2H3
InChIKeySSGAWXNMLGOUMW-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.96
Rot. Bonds

About 2,6-dimethyl-2H-azepine

2,6-dimethyl-2H-azepine (PubChem CID 130183539) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,6-dimethyl-2H-azepine.

Molecular Properties

Compound Name2,6-dimethyl-2H-azepine
PubChem CID130183539
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,6-dimethyl-2H-azepine
SMILESCC1=CC=CC(C)N=C1
InChIInChI=1S/C8H11N/c1-7-4-3-5-8(2)9-6-7/h3-6,8H,1-2H3
InChIKeySSGAWXNMLGOUMW-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2H-azepine?
The IUPAC name of 2,6-dimethyl-2H-azepine (CID 130183539) is 2,6-dimethyl-2H-azepine.
What is the SMILES notation for 2,6-dimethyl-2H-azepine?
The canonical SMILES for 2,6-dimethyl-2H-azepine is CC1=CC=CC(C)N=C1.
What is the InChIKey of 2,6-dimethyl-2H-azepine?
The InChIKey is SSGAWXNMLGOUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-3-5-8(2)9-6-7/h3-6,8H,1-2H3.
What are the key properties of 2,6-dimethyl-2H-azepine?
2,6-dimethyl-2H-azepine has a molecular weight of 121.18 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2H-azepine is sourced from PubChem (CID 130183539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).