5,6-dimethyl-3H-azepine

C8H11N — CID 54481058

IUPAC5,6-dimethyl-3H-azepine
SMILESCC1=CCC=NC=C1C
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-6-8(7)2/h4-6H,3H2,1-2H3
InChIKeyXPACRHFTDRBQQK-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds

About 5,6-dimethyl-3H-azepine

5,6-dimethyl-3H-azepine (PubChem CID 54481058) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 5,6-dimethyl-3H-azepine.

Molecular Properties

Compound Name5,6-dimethyl-3H-azepine
PubChem CID54481058
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name5,6-dimethyl-3H-azepine
SMILESCC1=CCC=NC=C1C
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-6-8(7)2/h4-6H,3H2,1-2H3
InChIKeyXPACRHFTDRBQQK-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-fluoro-6-methyl-3H-azepine
CID 135211562
3-Fluoro-3,5-dimethylazepine
CID 143462932
(Z)-N-[(1Z,3E)-1-fluoro-2,3-dimethylhexa-1,3-dienyl]ethanimine
CID 144279669
4-methyl-6-(trifluoromethyl)-3H-azepine
CID 156452760
3-Fluoro-3,6-dimethylazepine
CID 178157715
5-ethyl-6-fluoro-3H-azepine
CID 172369735
3,6-dimethyl-3H-azepine
CID 10103165
6-propyl-3H-azepine
CID 53671035
4H-2-benzazepine
CID 54406986
5-methyl-3H-azepine
CID 54476230
N-hexa-1,3-dienylhex-3-en-1-imine
CID 56629480
4H-cyclohepta[c]pyridine
CID 57168320

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3H-azepine?
The IUPAC name of 5,6-dimethyl-3H-azepine (CID 54481058) is 5,6-dimethyl-3H-azepine.
What is the SMILES notation for 5,6-dimethyl-3H-azepine?
The canonical SMILES for 5,6-dimethyl-3H-azepine is CC1=CCC=NC=C1C.
What is the InChIKey of 5,6-dimethyl-3H-azepine?
The InChIKey is XPACRHFTDRBQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-3-5-9-6-8(7)2/h4-6H,3H2,1-2H3.
What are the key properties of 5,6-dimethyl-3H-azepine?
5,6-dimethyl-3H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3H-azepine is sourced from PubChem (CID 54481058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).