3-(2,3-dihydropyridin-5-yl)butanenitrile

C9H12N2 — CID 146581168

IUPAC3-(2,3-dihydropyridin-5-yl)butanenitrile
SMILESCC(CC#N)C1=CCCN=C1
InChIInChI=1S/C9H12N2/c1-8(4-5-10)9-3-2-6-11-7-9/h3,7-8H,2,4,6H2,1H3
InChIKeyGISSDJPVBYCQCZ-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.94
Rot. Bonds2

About 3-(2,3-dihydropyridin-5-yl)butanenitrile

3-(2,3-dihydropyridin-5-yl)butanenitrile (PubChem CID 146581168) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-(2,3-dihydropyridin-5-yl)butanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydropyridin-5-yl)butanenitrile
PubChem CID146581168
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-(2,3-dihydropyridin-5-yl)butanenitrile
SMILESCC(CC#N)C1=CCCN=C1
InChIInChI=1S/C9H12N2/c1-8(4-5-10)9-3-2-6-11-7-9/h3,7-8H,2,4,6H2,1H3
InChIKeyGISSDJPVBYCQCZ-UHFFFAOYSA-N
XLogP1.94
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydropyridin-5-yl)butanenitrile?
The IUPAC name of 3-(2,3-dihydropyridin-5-yl)butanenitrile (CID 146581168) is 3-(2,3-dihydropyridin-5-yl)butanenitrile.
What is the SMILES notation for 3-(2,3-dihydropyridin-5-yl)butanenitrile?
The canonical SMILES for 3-(2,3-dihydropyridin-5-yl)butanenitrile is CC(CC#N)C1=CCCN=C1.
What is the InChIKey of 3-(2,3-dihydropyridin-5-yl)butanenitrile?
The InChIKey is GISSDJPVBYCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-8(4-5-10)9-3-2-6-11-7-9/h3,7-8H,2,4,6H2,1H3.
What are the key properties of 3-(2,3-dihydropyridin-5-yl)butanenitrile?
3-(2,3-dihydropyridin-5-yl)butanenitrile has a molecular weight of 148.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydropyridin-5-yl)butanenitrile is sourced from PubChem (CID 146581168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).