3-(oxolan-3-yl)butanenitrile

C8H13NO — CID 89453043

IUPAC3-(oxolan-3-yl)butanenitrile
SMILESCC(CC#N)C1CCOC1
InChIInChI=1S/C8H13NO/c1-7(2-4-9)8-3-5-10-6-8/h7-8H,2-3,5-6H2,1H3
InChIKeyBNRVTBLIBJOOLA-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.57
Rot. Bonds2

About 3-(oxolan-3-yl)butanenitrile

3-(oxolan-3-yl)butanenitrile (PubChem CID 89453043) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-(oxolan-3-yl)butanenitrile.

Molecular Properties

Compound Name3-(oxolan-3-yl)butanenitrile
PubChem CID89453043
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-(oxolan-3-yl)butanenitrile
SMILESCC(CC#N)C1CCOC1
InChIInChI=1S/C8H13NO/c1-7(2-4-9)8-3-5-10-6-8/h7-8H,2-3,5-6H2,1H3
InChIKeyBNRVTBLIBJOOLA-UHFFFAOYSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)butanenitrile?
The IUPAC name of 3-(oxolan-3-yl)butanenitrile (CID 89453043) is 3-(oxolan-3-yl)butanenitrile.
What is the SMILES notation for 3-(oxolan-3-yl)butanenitrile?
The canonical SMILES for 3-(oxolan-3-yl)butanenitrile is CC(CC#N)C1CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)butanenitrile?
The InChIKey is BNRVTBLIBJOOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(2-4-9)8-3-5-10-6-8/h7-8H,2-3,5-6H2,1H3.
What are the key properties of 3-(oxolan-3-yl)butanenitrile?
3-(oxolan-3-yl)butanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)butanenitrile is sourced from PubChem (CID 89453043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).