ethane;3-methyl-3H-azepine

C9H15N — CID 142279151

IUPACethane;3-methyl-3H-azepine
SMILESCC.CC1C=CC=CN=C1
InChIInChI=1S/C7H9N.C2H6/c1-7-4-2-3-5-8-6-7;1-2/h2-7H,1H3;1-2H3
InChIKeyOAQIHDDUELGIFS-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.80
Rot. Bonds

About ethane;3-methyl-3H-azepine

ethane;3-methyl-3H-azepine (PubChem CID 142279151) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is ethane;3-methyl-3H-azepine.

Molecular Properties

Compound Nameethane;3-methyl-3H-azepine
PubChem CID142279151
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Nameethane;3-methyl-3H-azepine
SMILESCC.CC1C=CC=CN=C1
InChIInChI=1S/C7H9N.C2H6/c1-7-4-2-3-5-8-6-7;1-2/h2-7H,1H3;1-2H3
InChIKeyOAQIHDDUELGIFS-UHFFFAOYSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3H-azepine?
The IUPAC name of ethane;3-methyl-3H-azepine (CID 142279151) is ethane;3-methyl-3H-azepine.
What is the SMILES notation for ethane;3-methyl-3H-azepine?
The canonical SMILES for ethane;3-methyl-3H-azepine is CC.CC1C=CC=CN=C1.
What is the InChIKey of ethane;3-methyl-3H-azepine?
The InChIKey is OAQIHDDUELGIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C2H6/c1-7-4-2-3-5-8-6-7;1-2/h2-7H,1H3;1-2H3.
What are the key properties of ethane;3-methyl-3H-azepine?
ethane;3-methyl-3H-azepine has a molecular weight of 137.23 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3H-azepine is sourced from PubChem (CID 142279151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).