3-ethyl-4H-azepine-6-carbonitrile

C9H10N2 — CID 123179039

IUPAC3-ethyl-4H-azepine-6-carbonitrile
SMILESCCC1=CN=CC(C#N)=CC1
InChIInChI=1S/C9H10N2/c1-2-8-3-4-9(5-10)7-11-6-8/h4,6-7H,2-3H2,1H3
InChIKeyPRBCANHZSCULTA-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.20
Rot. Bonds1

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

3-ethyl-4H-azepine-6-carbonitrile (PubChem CID 123179039) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-ethyl-4H-azepine-6-carbonitrile.

Molecular Properties

Compound Name3-ethyl-4H-azepine-6-carbonitrile
PubChem CID123179039
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name3-ethyl-4H-azepine-6-carbonitrile
SMILESCCC1=CN=CC(C#N)=CC1
InChIInChI=1S/C9H10N2/c1-2-8-3-4-9(5-10)7-11-6-8/h4,6-7H,2-3H2,1H3
InChIKeyPRBCANHZSCULTA-UHFFFAOYSA-N
XLogP2.20
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4H-azepine-6-carbonitrile?
The IUPAC name of 3-ethyl-4H-azepine-6-carbonitrile (CID 123179039) is 3-ethyl-4H-azepine-6-carbonitrile.
What is the SMILES notation for 3-ethyl-4H-azepine-6-carbonitrile?
The canonical SMILES for 3-ethyl-4H-azepine-6-carbonitrile is CCC1=CN=CC(C#N)=CC1.
What is the InChIKey of 3-ethyl-4H-azepine-6-carbonitrile?
The InChIKey is PRBCANHZSCULTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-8-3-4-9(5-10)7-11-6-8/h4,6-7H,2-3H2,1H3.
What are the key properties of 3-ethyl-4H-azepine-6-carbonitrile?
3-ethyl-4H-azepine-6-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4H-azepine-6-carbonitrile is sourced from PubChem (CID 123179039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).