3H-azepine-5-carbonitrile

C7H6N2 — CID 90836948

IUPAC3H-azepine-5-carbonitrile
SMILESN#CC1=CCC=NC=C1
InChIInChI=1S/C7H6N2/c8-6-7-2-1-4-9-5-3-7/h2-5H,1H2
InChIKeyGOAZHCGGQBGEEU-UHFFFAOYSA-N
MW118.14 g/mol
LogP1.42
Rot. Bonds

About 3H-azepine-5-carbonitrile

3H-azepine-5-carbonitrile (PubChem CID 90836948) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 3H-azepine-5-carbonitrile.

Molecular Properties

Compound Name3H-azepine-5-carbonitrile
PubChem CID90836948
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name3H-azepine-5-carbonitrile
SMILESN#CC1=CCC=NC=C1
InChIInChI=1S/C7H6N2/c8-6-7-2-1-4-9-5-3-7/h2-5H,1H2
InChIKeyGOAZHCGGQBGEEU-UHFFFAOYSA-N
XLogP1.42
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-azepine-5-carbonitrile?
The IUPAC name of 3H-azepine-5-carbonitrile (CID 90836948) is 3H-azepine-5-carbonitrile.
What is the SMILES notation for 3H-azepine-5-carbonitrile?
The canonical SMILES for 3H-azepine-5-carbonitrile is N#CC1=CCC=NC=C1.
What is the InChIKey of 3H-azepine-5-carbonitrile?
The InChIKey is GOAZHCGGQBGEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2/c8-6-7-2-1-4-9-5-3-7/h2-5H,1H2.
What are the key properties of 3H-azepine-5-carbonitrile?
3H-azepine-5-carbonitrile has a molecular weight of 118.14 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-5-carbonitrile is sourced from PubChem (CID 90836948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).