2-methyl-2H-azepine-6-carbonitrile

C8H8N2 — CID 143791608

IUPAC2-methyl-2H-azepine-6-carbonitrile
SMILESCC1C=CC=C(C#N)C=N1
InChIInChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-4,6-7H,1H3
InChIKeyREHLTFKZEQKKPT-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.47
Rot. Bonds

About 2-methyl-2H-azepine-6-carbonitrile

2-methyl-2H-azepine-6-carbonitrile (PubChem CID 143791608) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 2-methyl-2H-azepine-6-carbonitrile.

Molecular Properties

Compound Name2-methyl-2H-azepine-6-carbonitrile
PubChem CID143791608
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name2-methyl-2H-azepine-6-carbonitrile
SMILESCC1C=CC=C(C#N)C=N1
InChIInChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-4,6-7H,1H3
InChIKeyREHLTFKZEQKKPT-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2H-azepine-6-carbonitrile?
The IUPAC name of 2-methyl-2H-azepine-6-carbonitrile (CID 143791608) is 2-methyl-2H-azepine-6-carbonitrile.
What is the SMILES notation for 2-methyl-2H-azepine-6-carbonitrile?
The canonical SMILES for 2-methyl-2H-azepine-6-carbonitrile is CC1C=CC=C(C#N)C=N1.
What is the InChIKey of 2-methyl-2H-azepine-6-carbonitrile?
The InChIKey is REHLTFKZEQKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-4,6-7H,1H3.
What are the key properties of 2-methyl-2H-azepine-6-carbonitrile?
2-methyl-2H-azepine-6-carbonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2H-azepine-6-carbonitrile is sourced from PubChem (CID 143791608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).