3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile

C9H14N2 — CID 70552032

IUPAC3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile
SMILESCC(CC#N)N1CC=CCC1
InChIInChI=1S/C9H14N2/c1-9(5-6-10)11-7-3-2-4-8-11/h2-3,9H,4-5,7-8H2,1H3
InChIKeyDGXRGDSKUXOJOH-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.55
Rot. Bonds2

About 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile

3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile (PubChem CID 70552032) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile
PubChem CID70552032
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile
SMILESCC(CC#N)N1CC=CCC1
InChIInChI=1S/C9H14N2/c1-9(5-6-10)11-7-3-2-4-8-11/h2-3,9H,4-5,7-8H2,1H3
InChIKeyDGXRGDSKUXOJOH-UHFFFAOYSA-N
XLogP1.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile?
The IUPAC name of 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile (CID 70552032) is 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile?
The canonical SMILES for 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile is CC(CC#N)N1CC=CCC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile?
The InChIKey is DGXRGDSKUXOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-9(5-6-10)11-7-3-2-4-8-11/h2-3,9H,4-5,7-8H2,1H3.
What are the key properties of 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile?
3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile has a molecular weight of 150.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyridin-1-yl)butanenitrile is sourced from PubChem (CID 70552032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).