6-methoxy-2-methyl-3H-azepine

C8H11NO — CID 71424990

IUPAC6-methoxy-2-methyl-3H-azepine
SMILESCOC1=CN=C(C)CC=C1
InChIInChI=1S/C8H11NO/c1-7-4-3-5-8(10-2)6-9-7/h3,5-6H,4H2,1-2H3
InChIKeyNAKNYZFLEHLIOE-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.89
Rot. Bonds1

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

6-methoxy-2-methyl-3H-azepine (PubChem CID 71424990) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3H-azepine.

Molecular Properties

Compound Name6-methoxy-2-methyl-3H-azepine
PubChem CID71424990
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name6-methoxy-2-methyl-3H-azepine
SMILESCOC1=CN=C(C)CC=C1
InChIInChI=1S/C8H11NO/c1-7-4-3-5-8(10-2)6-9-7/h3,5-6H,4H2,1-2H3
InChIKeyNAKNYZFLEHLIOE-UHFFFAOYSA-N
XLogP1.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3H-azepine?
The IUPAC name of 6-methoxy-2-methyl-3H-azepine (CID 71424990) is 6-methoxy-2-methyl-3H-azepine.
What is the SMILES notation for 6-methoxy-2-methyl-3H-azepine?
The canonical SMILES for 6-methoxy-2-methyl-3H-azepine is COC1=CN=C(C)CC=C1.
What is the InChIKey of 6-methoxy-2-methyl-3H-azepine?
The InChIKey is NAKNYZFLEHLIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-4-3-5-8(10-2)6-9-7/h3,5-6H,4H2,1-2H3.
What are the key properties of 6-methoxy-2-methyl-3H-azepine?
6-methoxy-2-methyl-3H-azepine has a molecular weight of 137.18 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3H-azepine is sourced from PubChem (CID 71424990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).