7-methyl-3H-azepine-3-carbonitrile

C8H8N2 — CID 155236706

IUPAC7-methyl-3H-azepine-3-carbonitrile
SMILESCC1=CC=CC(C#N)C=N1
InChIInChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-4,6,8H,1H3
InChIKeyWLSDOTSWKYIQAK-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.67
Rot. Bonds

About 7-methyl-3H-azepine-3-carbonitrile

7-methyl-3H-azepine-3-carbonitrile (PubChem CID 155236706) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 7-methyl-3H-azepine-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-3H-azepine-3-carbonitrile
PubChem CID155236706
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name7-methyl-3H-azepine-3-carbonitrile
SMILESCC1=CC=CC(C#N)C=N1
InChIInChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-4,6,8H,1H3
InChIKeyWLSDOTSWKYIQAK-UHFFFAOYSA-N
XLogP1.67
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3H-azepine-3-carbonitrile?
The IUPAC name of 7-methyl-3H-azepine-3-carbonitrile (CID 155236706) is 7-methyl-3H-azepine-3-carbonitrile.
What is the SMILES notation for 7-methyl-3H-azepine-3-carbonitrile?
The canonical SMILES for 7-methyl-3H-azepine-3-carbonitrile is CC1=CC=CC(C#N)C=N1.
What is the InChIKey of 7-methyl-3H-azepine-3-carbonitrile?
The InChIKey is WLSDOTSWKYIQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-4,6,8H,1H3.
What are the key properties of 7-methyl-3H-azepine-3-carbonitrile?
7-methyl-3H-azepine-3-carbonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3H-azepine-3-carbonitrile is sourced from PubChem (CID 155236706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).