3-methyl-3H-azepine

C7H9N — CID 90978501

IUPAC3-methyl-3H-azepine
SMILESCC1C=CC=CN=C1
InChIInChI=1S/C7H9N/c1-7-4-2-3-5-8-6-7/h2-7H,1H3
InChIKeyNDXNIYXJYKHKHF-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.78
Rot. Bonds

About 3-methyl-3H-azepine

3-methyl-3H-azepine (PubChem CID 90978501) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 3-methyl-3H-azepine.

Molecular Properties

Compound Name3-methyl-3H-azepine
PubChem CID90978501
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name3-methyl-3H-azepine
SMILESCC1C=CC=CN=C1
InChIInChI=1S/C7H9N/c1-7-4-2-3-5-8-6-7/h2-7H,1H3
InChIKeyNDXNIYXJYKHKHF-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3H-azepine?
The IUPAC name of 3-methyl-3H-azepine (CID 90978501) is 3-methyl-3H-azepine.
What is the SMILES notation for 3-methyl-3H-azepine?
The canonical SMILES for 3-methyl-3H-azepine is CC1C=CC=CN=C1.
What is the InChIKey of 3-methyl-3H-azepine?
The InChIKey is NDXNIYXJYKHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-7-4-2-3-5-8-6-7/h2-7H,1H3.
What are the key properties of 3-methyl-3H-azepine?
3-methyl-3H-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 3-methyl-3H-azepine is sourced from PubChem (CID 90978501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).