5,7-dimethyl-4H-azepine

C8H11N — CID 91011411

IUPAC5,7-dimethyl-4H-azepine
SMILESCC1=CC(C)=NC=CC1
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-8(2)6-7/h3,5-6H,4H2,1-2H3
InChIKeyRTANPEKNOJJKBG-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds

About 5,7-dimethyl-4H-azepine

5,7-dimethyl-4H-azepine (PubChem CID 91011411) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 5,7-dimethyl-4H-azepine.

Molecular Properties

Compound Name5,7-dimethyl-4H-azepine
PubChem CID91011411
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name5,7-dimethyl-4H-azepine
SMILESCC1=CC(C)=NC=CC1
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-8(2)6-7/h3,5-6H,4H2,1-2H3
InChIKeyRTANPEKNOJJKBG-UHFFFAOYSA-N
XLogP2.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-fluoro-3-methyl-4H-azepine
CID 139386731
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(1E)-N-ethenyl-1-(4-fluorocyclohexa-2,4-dien-1-ylidene)propan-2-imine
CID 155181207
(E)-N-ethenyl-6-fluoro-2,5-dimethylhex-4-en-3-imine
CID 155204692
1,1-difluoro-4-methyl-N-[(E)-prop-1-enyl]pent-3-en-2-imine
CID 162620455
(E)-N-ethenyl-3-fluoro-4-methylhex-3-en-2-imine
CID 164152270
6-fluoro-3,7-dimethyl-4H-azepine
CID 166836669
(3Z)-N-ethenyl-4-ethyl-3-fluorohepta-3,5,6-trien-2-imine
CID 166976493
3-(1-fluorobutyl)-7-methyl-4H-azepine
CID 166991046
4-fluoro-7-methyl-4H-azepine
CID 167263832
4-Fluoro-4,7-dimethylazepine
CID 178157802

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4H-azepine?
The IUPAC name of 5,7-dimethyl-4H-azepine (CID 91011411) is 5,7-dimethyl-4H-azepine.
What is the SMILES notation for 5,7-dimethyl-4H-azepine?
The canonical SMILES for 5,7-dimethyl-4H-azepine is CC1=CC(C)=NC=CC1.
What is the InChIKey of 5,7-dimethyl-4H-azepine?
The InChIKey is RTANPEKNOJJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-3-5-9-8(2)6-7/h3,5-6H,4H2,1-2H3.
What are the key properties of 5,7-dimethyl-4H-azepine?
5,7-dimethyl-4H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4H-azepine is sourced from PubChem (CID 91011411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).