2,5,6-trimethyl-4H-azepine

C9H13N — CID 123861610

IUPAC2,5,6-trimethyl-4H-azepine
SMILESCC1=CCC(C)=C(C)C=N1
InChIInChI=1S/C9H13N/c1-7-4-5-9(3)10-6-8(7)2/h5-6H,4H2,1-3H3
InChIKeyCCNHMOSPSPHJBE-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.70
Rot. Bonds

About 2,5,6-trimethyl-4H-azepine

2,5,6-trimethyl-4H-azepine (PubChem CID 123861610) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,5,6-trimethyl-4H-azepine.

Molecular Properties

Compound Name2,5,6-trimethyl-4H-azepine
PubChem CID123861610
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,5,6-trimethyl-4H-azepine
SMILESCC1=CCC(C)=C(C)C=N1
InChIInChI=1S/C9H13N/c1-7-4-5-9(3)10-6-8(7)2/h5-6H,4H2,1-3H3
InChIKeyCCNHMOSPSPHJBE-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
CID 89210806
N-pent-2-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 123975815
N-[(Z)-pent-2-en-3-yl]-2-(trifluoromethyl)prop-2-en-1-imine
CID 142010061
(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 168972609
(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492718
(2E)-2-ethylidene-3,3-difluoro-N-prop-1-en-2-ylpentan-1-imine
CID 171492771
(E)-N-[(Z)-but-2-en-2-yl]-2-(1,1-difluoroethyl)but-2-en-1-imine
CID 171493156
(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine
CID 171493546
(2Z,6E)-2-ethyl-7-(trifluoromethyl)-4,5-dihydroazocine
CID 176969220
N-(2-ethyl-2-hexenylidene)propylamine
CID 129806324
(Z)-N-[(Z)-but-2-en-2-yl]-2-fluoro-3-methylpent-2-en-1-imine
CID 142120575
6-methyl-2-(trifluoromethyl)-4H-azepine
CID 162550451

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-4H-azepine?
The IUPAC name of 2,5,6-trimethyl-4H-azepine (CID 123861610) is 2,5,6-trimethyl-4H-azepine.
What is the SMILES notation for 2,5,6-trimethyl-4H-azepine?
The canonical SMILES for 2,5,6-trimethyl-4H-azepine is CC1=CCC(C)=C(C)C=N1.
What is the InChIKey of 2,5,6-trimethyl-4H-azepine?
The InChIKey is CCNHMOSPSPHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-4-5-9(3)10-6-8(7)2/h5-6H,4H2,1-3H3.
What are the key properties of 2,5,6-trimethyl-4H-azepine?
2,5,6-trimethyl-4H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-4H-azepine is sourced from PubChem (CID 123861610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).