2-ethenyl-6-methyl-3H-azepine

C9H11N — CID 91168034

IUPAC2-ethenyl-6-methyl-3H-azepine
SMILESC=CC1=NC=C(C)C=CC1
InChIInChI=1S/C9H11N/c1-3-9-6-4-5-8(2)7-10-9/h3-5,7H,1,6H2,2H3
InChIKeyMQXWINNQGMFVFV-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.48
Rot. Bonds1

About 2-ethenyl-6-methyl-3H-azepine

2-ethenyl-6-methyl-3H-azepine (PubChem CID 91168034) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-ethenyl-6-methyl-3H-azepine.

Molecular Properties

Compound Name2-ethenyl-6-methyl-3H-azepine
PubChem CID91168034
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name2-ethenyl-6-methyl-3H-azepine
SMILESC=CC1=NC=C(C)C=CC1
InChIInChI=1S/C9H11N/c1-3-9-6-4-5-8(2)7-10-9/h3-5,7H,1,6H2,2H3
InChIKeyMQXWINNQGMFVFV-UHFFFAOYSA-N
XLogP2.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6Z,12Z)-benzo[c][1,5]benzodiazocine
CID 15960347
(1Z)-1-Benzazocine
CID 17846319
5H-Indole
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2H-1,4-Benzodiazepine
CID 21162934
2-methyl-3H-azepine
CID 23594836
Dibenz[b,f]azocine
CID 23633137
4-Methyl-2,3-dihydroquinoline
CID 68274032
Methyl(ethyl) 3h azepine
CID 91189360
10,11-Dihydro-dibenzazepine
CID 126697729
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole
CID 143331085
ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
CID 143347099

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6-methyl-3H-azepine?
The IUPAC name of 2-ethenyl-6-methyl-3H-azepine (CID 91168034) is 2-ethenyl-6-methyl-3H-azepine.
What is the SMILES notation for 2-ethenyl-6-methyl-3H-azepine?
The canonical SMILES for 2-ethenyl-6-methyl-3H-azepine is C=CC1=NC=C(C)C=CC1.
What is the InChIKey of 2-ethenyl-6-methyl-3H-azepine?
The InChIKey is MQXWINNQGMFVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-3-9-6-4-5-8(2)7-10-9/h3-5,7H,1,6H2,2H3.
What are the key properties of 2-ethenyl-6-methyl-3H-azepine?
2-ethenyl-6-methyl-3H-azepine has a molecular weight of 133.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6-methyl-3H-azepine is sourced from PubChem (CID 91168034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).