4-methyl-4H-azepine

C7H9N — CID 91086271

IUPAC4-methyl-4H-azepine
SMILESCC1C=CC=NC=C1
InChIInChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2-7H,1H3
InChIKeyIYKMKTKKLJHXCK-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.78
Rot. Bonds

About 4-methyl-4H-azepine

4-methyl-4H-azepine (PubChem CID 91086271) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 4-methyl-4H-azepine.

Molecular Properties

Compound Name4-methyl-4H-azepine
PubChem CID91086271
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name4-methyl-4H-azepine
SMILESCC1C=CC=NC=C1
InChIInChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2-7H,1H3
InChIKeyIYKMKTKKLJHXCK-UHFFFAOYSA-N
XLogP1.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4H-azepine
CID 18339241
5-fluoro-6-methyl-4H-azepine
CID 142010072
2-fluoro-4-methyl-4H-azepine
CID 168934095
2-Fluoro-4,4-dimethylazepine
CID 177210027
N-[(E)-3-methylbut-1-enyl]ethanimine
CID 14792735
(2Z,6Z)-4,5-dihydroazocine
CID 18424410
3-Methyl-2,3-dihydropyridine
CID 21471736
7-methyl-4H-azepine
CID 23594837
5-methyl-3H-azepine
CID 54476230
4-methyl-3,4-dihydro-2H-azepine
CID 68099595
3-methyl-3,4-dihydro-2H-azepine
CID 68099596
3-methyl-3,6-dihydro-2H-azepine
CID 68099616

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4H-azepine?
The IUPAC name of 4-methyl-4H-azepine (CID 91086271) is 4-methyl-4H-azepine.
What is the SMILES notation for 4-methyl-4H-azepine?
The canonical SMILES for 4-methyl-4H-azepine is CC1C=CC=NC=C1.
What is the InChIKey of 4-methyl-4H-azepine?
The InChIKey is IYKMKTKKLJHXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2-7H,1H3.
What are the key properties of 4-methyl-4H-azepine?
4-methyl-4H-azepine has a molecular weight of 107.16 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4H-azepine is sourced from PubChem (CID 91086271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).