3-methyl-4H-azepine

C7H9N — CID 123720038

IUPAC3-methyl-4H-azepine
SMILESCC1=CN=CC=CC1
InChIInChI=1S/C7H9N/c1-7-4-2-3-5-8-6-7/h2-3,5-6H,4H2,1H3
InChIKeyZGBILICFVRCTND-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.92
Rot. Bonds

About 3-methyl-4H-azepine

3-methyl-4H-azepine (PubChem CID 123720038) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 3-methyl-4H-azepine.

Molecular Properties

Compound Name3-methyl-4H-azepine
PubChem CID123720038
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name3-methyl-4H-azepine
SMILESCC1=CN=CC=CC1
InChIInChI=1S/C7H9N/c1-7-4-2-3-5-8-6-7/h2-3,5-6H,4H2,1H3
InChIKeyZGBILICFVRCTND-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-azepine?
The IUPAC name of 3-methyl-4H-azepine (CID 123720038) is 3-methyl-4H-azepine.
What is the SMILES notation for 3-methyl-4H-azepine?
The canonical SMILES for 3-methyl-4H-azepine is CC1=CN=CC=CC1.
What is the InChIKey of 3-methyl-4H-azepine?
The InChIKey is ZGBILICFVRCTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-7-4-2-3-5-8-6-7/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-methyl-4H-azepine?
3-methyl-4H-azepine has a molecular weight of 107.16 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-azepine is sourced from PubChem (CID 123720038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).