7-methyl-2H-azepine

C7H9N — CID 23594838

IUPAC7-methyl-2H-azepine
SMILESCC1=NCC=CC=C1
InChIInChI=1S/C7H9N/c1-7-5-3-2-4-6-8-7/h2-5H,6H2,1H3
InChIKeyLTPWEBBDWFSHMH-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.57
Rot. Bonds

About 7-methyl-2H-azepine

7-methyl-2H-azepine (PubChem CID 23594838) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 7-methyl-2H-azepine.

Molecular Properties

Compound Name7-methyl-2H-azepine
PubChem CID23594838
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name7-methyl-2H-azepine
SMILESCC1=NCC=CC=C1
InChIInChI=1S/C7H9N/c1-7-5-3-2-4-6-8-7/h2-5H,6H2,1H3
InChIKeyLTPWEBBDWFSHMH-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2,7-dimethyl-2H-azepine
CID 21672374
(2R)-2,7-dimethyl-2H-azepine
CID 134989460
5-methyl-2H-pyrrole
CID 12554804
2,5-Dimethyl-2H-pyrrole
CID 21811124
4-fluoro-7-methyl-2H-azepine
CID 131982638
2-Fluoro-2,7-dimethylazepine
CID 144270478
(3Z)-5-fluoro-N-methylhexa-3,5-dien-2-imine
CID 144596580
(3E)-3-fluoro-N-methylhexa-3,5-dien-2-imine
CID 145298088
6-fluoro-7-methyl-2H-azepine
CID 156570277
Methanaminium, N-2,4,6-cycloheptatrien-1-ylidene-N-hydroxyhydroxide
CID 144109
N-methylcyclohepta-2,4,6-trien-1-imine
CID 12331379
Cyclohepta-2,4,6-trien-1-ylidene(dimethyl)azanium
CID 12485874

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2H-azepine?
The IUPAC name of 7-methyl-2H-azepine (CID 23594838) is 7-methyl-2H-azepine.
What is the SMILES notation for 7-methyl-2H-azepine?
The canonical SMILES for 7-methyl-2H-azepine is CC1=NCC=CC=C1.
What is the InChIKey of 7-methyl-2H-azepine?
The InChIKey is LTPWEBBDWFSHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-7-5-3-2-4-6-8-7/h2-5H,6H2,1H3.
What are the key properties of 7-methyl-2H-azepine?
7-methyl-2H-azepine has a molecular weight of 107.16 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2H-azepine is sourced from PubChem (CID 23594838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).