5-butyl-3H-azepine-2-carbonitrile;ethane

C13H20N2 — CID 143342250

IUPAC5-butyl-3H-azepine-2-carbonitrile;ethane
SMILESCC.CCCCC1=CCC(C#N)=NC=C1
InChIInChI=1S/C11H14N2.C2H6/c1-2-3-4-10-5-6-11(9-12)13-8-7-10;1-2/h5,7-8H,2-4,6H2,1H3;1-2H3
InChIKeyKAZVELFNAUJUCU-UHFFFAOYSA-N
MW204.32 g/mol
LogP4.01
Rot. Bonds3

About 5-butyl-3H-azepine-2-carbonitrile;ethane

5-butyl-3H-azepine-2-carbonitrile;ethane (PubChem CID 143342250) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 5-butyl-3H-azepine-2-carbonitrile;ethane.

Molecular Properties

Compound Name5-butyl-3H-azepine-2-carbonitrile;ethane
PubChem CID143342250
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name5-butyl-3H-azepine-2-carbonitrile;ethane
SMILESCC.CCCCC1=CCC(C#N)=NC=C1
InChIInChI=1S/C11H14N2.C2H6/c1-2-3-4-10-5-6-11(9-12)13-8-7-10;1-2/h5,7-8H,2-4,6H2,1H3;1-2H3
InChIKeyKAZVELFNAUJUCU-UHFFFAOYSA-N
XLogP4.01
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3H-azepine-2-carbonitrile;ethane?
The IUPAC name of 5-butyl-3H-azepine-2-carbonitrile;ethane (CID 143342250) is 5-butyl-3H-azepine-2-carbonitrile;ethane.
What is the SMILES notation for 5-butyl-3H-azepine-2-carbonitrile;ethane?
The canonical SMILES for 5-butyl-3H-azepine-2-carbonitrile;ethane is CC.CCCCC1=CCC(C#N)=NC=C1.
What is the InChIKey of 5-butyl-3H-azepine-2-carbonitrile;ethane?
The InChIKey is KAZVELFNAUJUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C2H6/c1-2-3-4-10-5-6-11(9-12)13-8-7-10;1-2/h5,7-8H,2-4,6H2,1H3;1-2H3.
What are the key properties of 5-butyl-3H-azepine-2-carbonitrile;ethane?
5-butyl-3H-azepine-2-carbonitrile;ethane has a molecular weight of 204.32 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3H-azepine-2-carbonitrile;ethane is sourced from PubChem (CID 143342250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).