4-(oxolan-2-yl)butanenitrile

C8H13NO — CID 58478645

IUPAC4-(oxolan-2-yl)butanenitrile
SMILESN#CCCCC1CCCO1
InChIInChI=1S/C8H13NO/c9-6-2-1-4-8-5-3-7-10-8/h8H,1-5,7H2
InChIKeyQHVACCZRYKHMJE-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds3

About 4-(oxolan-2-yl)butanenitrile

4-(oxolan-2-yl)butanenitrile (PubChem CID 58478645) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-(oxolan-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(oxolan-2-yl)butanenitrile
PubChem CID58478645
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-(oxolan-2-yl)butanenitrile
SMILESN#CCCCC1CCCO1
InChIInChI=1S/C8H13NO/c9-6-2-1-4-8-5-3-7-10-8/h8H,1-5,7H2
InChIKeyQHVACCZRYKHMJE-UHFFFAOYSA-N
XLogP1.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-yl)butanenitrile?
The IUPAC name of 4-(oxolan-2-yl)butanenitrile (CID 58478645) is 4-(oxolan-2-yl)butanenitrile.
What is the SMILES notation for 4-(oxolan-2-yl)butanenitrile?
The canonical SMILES for 4-(oxolan-2-yl)butanenitrile is N#CCCCC1CCCO1.
What is the InChIKey of 4-(oxolan-2-yl)butanenitrile?
The InChIKey is QHVACCZRYKHMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c9-6-2-1-4-8-5-3-7-10-8/h8H,1-5,7H2.
What are the key properties of 4-(oxolan-2-yl)butanenitrile?
4-(oxolan-2-yl)butanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-yl)butanenitrile is sourced from PubChem (CID 58478645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).