3,6-diethyl-4H-azepine-2-carbonitrile

C11H14N2 — CID 123922072

IUPAC3,6-diethyl-4H-azepine-2-carbonitrile
SMILESCCC1=CCC(CC)=C(C#N)N=C1
InChIInChI=1S/C11H14N2/c1-3-9-5-6-10(4-2)11(7-12)13-8-9/h5,8H,3-4,6H2,1-2H3
InChIKeyYGZZWTMYDFDKHE-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.98
Rot. Bonds2

About 3,6-diethyl-4H-azepine-2-carbonitrile

3,6-diethyl-4H-azepine-2-carbonitrile (PubChem CID 123922072) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3,6-diethyl-4H-azepine-2-carbonitrile.

Molecular Properties

Compound Name3,6-diethyl-4H-azepine-2-carbonitrile
PubChem CID123922072
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3,6-diethyl-4H-azepine-2-carbonitrile
SMILESCCC1=CCC(CC)=C(C#N)N=C1
InChIInChI=1S/C11H14N2/c1-3-9-5-6-10(4-2)11(7-12)13-8-9/h5,8H,3-4,6H2,1-2H3
InChIKeyYGZZWTMYDFDKHE-UHFFFAOYSA-N
XLogP2.98
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-4H-azepine-2-carbonitrile?
The IUPAC name of 3,6-diethyl-4H-azepine-2-carbonitrile (CID 123922072) is 3,6-diethyl-4H-azepine-2-carbonitrile.
What is the SMILES notation for 3,6-diethyl-4H-azepine-2-carbonitrile?
The canonical SMILES for 3,6-diethyl-4H-azepine-2-carbonitrile is CCC1=CCC(CC)=C(C#N)N=C1.
What is the InChIKey of 3,6-diethyl-4H-azepine-2-carbonitrile?
The InChIKey is YGZZWTMYDFDKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-9-5-6-10(4-2)11(7-12)13-8-9/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 3,6-diethyl-4H-azepine-2-carbonitrile?
3,6-diethyl-4H-azepine-2-carbonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-4H-azepine-2-carbonitrile is sourced from PubChem (CID 123922072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).