2-hydroxy-2,4-dimethylpent-3-enenitrile

C7H11NO — CID 66180051

IUPAC2-hydroxy-2,4-dimethylpent-3-enenitrile
SMILESCC(C)=CC(C)(O)C#N
InChIInChI=1S/C7H11NO/c1-6(2)4-7(3,9)5-8/h4,9H,1-3H3
InChIKeyODGAIQGISSYDKO-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds1

About 2-hydroxy-2,4-dimethylpent-3-enenitrile

2-hydroxy-2,4-dimethylpent-3-enenitrile (PubChem CID 66180051) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-hydroxy-2,4-dimethylpent-3-enenitrile.

Molecular Properties

Compound Name2-hydroxy-2,4-dimethylpent-3-enenitrile
PubChem CID66180051
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-hydroxy-2,4-dimethylpent-3-enenitrile
SMILESCC(C)=CC(C)(O)C#N
InChIInChI=1S/C7H11NO/c1-6(2)4-7(3,9)5-8/h4,9H,1-3H3
InChIKeyODGAIQGISSYDKO-UHFFFAOYSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,4-dimethylpent-3-enenitrile?
The IUPAC name of 2-hydroxy-2,4-dimethylpent-3-enenitrile (CID 66180051) is 2-hydroxy-2,4-dimethylpent-3-enenitrile.
What is the SMILES notation for 2-hydroxy-2,4-dimethylpent-3-enenitrile?
The canonical SMILES for 2-hydroxy-2,4-dimethylpent-3-enenitrile is CC(C)=CC(C)(O)C#N.
What is the InChIKey of 2-hydroxy-2,4-dimethylpent-3-enenitrile?
The InChIKey is ODGAIQGISSYDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(2)4-7(3,9)5-8/h4,9H,1-3H3.
What are the key properties of 2-hydroxy-2,4-dimethylpent-3-enenitrile?
2-hydroxy-2,4-dimethylpent-3-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,4-dimethylpent-3-enenitrile is sourced from PubChem (CID 66180051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).