2,3-dimethyl-4H-azepine

C8H11N — CID 142944109

IUPAC2,3-dimethyl-4H-azepine
SMILESCC1=C(C)N=CC=CC1
InChIInChI=1S/C8H11N/c1-7-5-3-4-6-9-8(7)2/h3-4,6H,5H2,1-2H3
InChIKeyOPCWMHHOIFWJKW-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds

About 2,3-dimethyl-4H-azepine

2,3-dimethyl-4H-azepine (PubChem CID 142944109) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,3-dimethyl-4H-azepine.

Molecular Properties

Compound Name2,3-dimethyl-4H-azepine
PubChem CID142944109
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,3-dimethyl-4H-azepine
SMILESCC1=C(C)N=CC=CC1
InChIInChI=1S/C8H11N/c1-7-5-3-4-6-9-8(7)2/h3-4,6H,5H2,1-2H3
InChIKeyOPCWMHHOIFWJKW-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

Cycloheptindole
CID 87491806
N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine
CID 123620995
2-methyl-3-(trifluoromethyl)-4H-azepine
CID 142010060
(E)-N-[(2E)-3-fluoro-4-methylpenta-2,4-dien-2-yl]but-2-en-1-imine
CID 163739316
(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine
CID 166976469
ethane;N-[(E)-3-(trifluoromethyl)hex-2-en-2-yl]prop-2-en-1-imine
CID 176967353
(2E,5E)-N-tert-butyl-3,7-dimethylocta-2,5-dien-1-imine
CID 135053282
(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine
CID 143372540
N-[(E)-3-(trifluoromethyl)hex-2-en-2-yl]prop-2-en-1-imine
CID 176967354
(E)-N-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)pent-2-en-1-imine
CID 178040446

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4H-azepine?
The IUPAC name of 2,3-dimethyl-4H-azepine (CID 142944109) is 2,3-dimethyl-4H-azepine.
What is the SMILES notation for 2,3-dimethyl-4H-azepine?
The canonical SMILES for 2,3-dimethyl-4H-azepine is CC1=C(C)N=CC=CC1.
What is the InChIKey of 2,3-dimethyl-4H-azepine?
The InChIKey is OPCWMHHOIFWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-5-3-4-6-9-8(7)2/h3-4,6H,5H2,1-2H3.
What are the key properties of 2,3-dimethyl-4H-azepine?
2,3-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 2,3-dimethyl-4H-azepine is sourced from PubChem (CID 142944109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).