2,5,7-trimethyl-2H-azepine

C9H13N — CID 142470098

IUPAC2,5,7-trimethyl-2H-azepine
SMILESCC1=CC(C)=NC(C)C=C1
InChIInChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h4-6,8H,1-3H3
InChIKeyCTDDZRODCISPIE-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.35
Rot. Bonds

About 2,5,7-trimethyl-2H-azepine

2,5,7-trimethyl-2H-azepine (PubChem CID 142470098) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,5,7-trimethyl-2H-azepine.

Molecular Properties

Compound Name2,5,7-trimethyl-2H-azepine
PubChem CID142470098
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,5,7-trimethyl-2H-azepine
SMILESCC1=CC(C)=NC(C)C=C1
InChIInChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h4-6,8H,1-3H3
InChIKeyCTDDZRODCISPIE-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,7-dimethyl-2H-azepine-5-carboxylic acid
CID 144975741
2-methyl-5-(trifluoromethyl)-2H-pyrrole
CID 147083581
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4-methyl-6-sulfinylcyclohexa-2,4-dien-1-ol
CID 88823469
5-methylbicyclo[2.1.0]penta-1(5),2-diene
CID 86017292
2,6-dimethyl-6H-indole
CID 150241664
2,6-dimethyl-4-phenyl-2,3-dihydropyridine
CID 167254517
6-methyl-1,8a-dihydroquinoxaline
CID 145493768
methyl-bis(3-methylcyclopenta-2,4-dien-1-yl)silane
CID 162270776
5-fluoro-2,6-dimethylcyclohexa-1,3-diene
CID 89049672
(1R,6R)-8-methoxy-3-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554059
(7Z,9Z)-3,8,11-trimethyl-6-methylidene-1-azacycloundeca-7,9-dien-2-one
CID 143509886

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-2H-azepine?
The IUPAC name of 2,5,7-trimethyl-2H-azepine (CID 142470098) is 2,5,7-trimethyl-2H-azepine.
What is the SMILES notation for 2,5,7-trimethyl-2H-azepine?
The canonical SMILES for 2,5,7-trimethyl-2H-azepine is CC1=CC(C)=NC(C)C=C1.
What is the InChIKey of 2,5,7-trimethyl-2H-azepine?
The InChIKey is CTDDZRODCISPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h4-6,8H,1-3H3.
What are the key properties of 2,5,7-trimethyl-2H-azepine?
2,5,7-trimethyl-2H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-2H-azepine is sourced from PubChem (CID 142470098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).