2-hydroxy-2-(oxolan-2-yl)acetonitrile

C6H9NO2 — CID 14452950

IUPAC2-hydroxy-2-(oxolan-2-yl)acetonitrile
SMILESN#CC(O)C1CCCO1
InChIInChI=1S/C6H9NO2/c7-4-5(8)6-2-1-3-9-6/h5-6,8H,1-3H2
InChIKeyZGFVHHSQMGUJPZ-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.05
Rot. Bonds1

About 2-hydroxy-2-(oxolan-2-yl)acetonitrile

2-hydroxy-2-(oxolan-2-yl)acetonitrile (PubChem CID 14452950) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-hydroxy-2-(oxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-(oxolan-2-yl)acetonitrile
PubChem CID14452950
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-hydroxy-2-(oxolan-2-yl)acetonitrile
SMILESN#CC(O)C1CCCO1
InChIInChI=1S/C6H9NO2/c7-4-5(8)6-2-1-3-9-6/h5-6,8H,1-3H2
InChIKeyZGFVHHSQMGUJPZ-UHFFFAOYSA-N
XLogP0.05
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(oxolan-2-yl)acetonitrile?
The IUPAC name of 2-hydroxy-2-(oxolan-2-yl)acetonitrile (CID 14452950) is 2-hydroxy-2-(oxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-hydroxy-2-(oxolan-2-yl)acetonitrile?
The canonical SMILES for 2-hydroxy-2-(oxolan-2-yl)acetonitrile is N#CC(O)C1CCCO1.
What is the InChIKey of 2-hydroxy-2-(oxolan-2-yl)acetonitrile?
The InChIKey is ZGFVHHSQMGUJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c7-4-5(8)6-2-1-3-9-6/h5-6,8H,1-3H2.
What are the key properties of 2-hydroxy-2-(oxolan-2-yl)acetonitrile?
2-hydroxy-2-(oxolan-2-yl)acetonitrile has a molecular weight of 127.14 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(oxolan-2-yl)acetonitrile is sourced from PubChem (CID 14452950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).