3-methyl-4H-azepine-6-carbonitrile

C8H8N2 — CID 137427606

IUPAC3-methyl-4H-azepine-6-carbonitrile
SMILESCC1=CN=CC(C#N)=CC1
InChIInChI=1S/C8H8N2/c1-7-2-3-8(4-9)6-10-5-7/h3,5-6H,2H2,1H3
InChIKeyPQAAKUQMIOKBHF-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.81
Rot. Bonds

About 3-methyl-4H-azepine-6-carbonitrile

3-methyl-4H-azepine-6-carbonitrile (PubChem CID 137427606) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 3-methyl-4H-azepine-6-carbonitrile.

Molecular Properties

Compound Name3-methyl-4H-azepine-6-carbonitrile
PubChem CID137427606
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name3-methyl-4H-azepine-6-carbonitrile
SMILESCC1=CN=CC(C#N)=CC1
InChIInChI=1S/C8H8N2/c1-7-2-3-8(4-9)6-10-5-7/h3,5-6H,2H2,1H3
InChIKeyPQAAKUQMIOKBHF-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-azepine-6-carbonitrile?
The IUPAC name of 3-methyl-4H-azepine-6-carbonitrile (CID 137427606) is 3-methyl-4H-azepine-6-carbonitrile.
What is the SMILES notation for 3-methyl-4H-azepine-6-carbonitrile?
The canonical SMILES for 3-methyl-4H-azepine-6-carbonitrile is CC1=CN=CC(C#N)=CC1.
What is the InChIKey of 3-methyl-4H-azepine-6-carbonitrile?
The InChIKey is PQAAKUQMIOKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-7-2-3-8(4-9)6-10-5-7/h3,5-6H,2H2,1H3.
What are the key properties of 3-methyl-4H-azepine-6-carbonitrile?
3-methyl-4H-azepine-6-carbonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-azepine-6-carbonitrile is sourced from PubChem (CID 137427606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).