2-(1-hydroxyethyl)-2-methylbut-3-enenitrile

C7H11NO — CID 12522364

IUPAC2-(1-hydroxyethyl)-2-methylbut-3-enenitrile
SMILESC=CC(C)(C#N)C(C)O
InChIInChI=1S/C7H11NO/c1-4-7(3,5-8)6(2)9/h4,6,9H,1H2,2-3H3
InChIKeyUFBLHFAMPXEINS-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.08
Rot. Bonds2

About 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile

2-(1-hydroxyethyl)-2-methylbut-3-enenitrile (PubChem CID 12522364) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-2-methylbut-3-enenitrile
PubChem CID12522364
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-(1-hydroxyethyl)-2-methylbut-3-enenitrile
SMILESC=CC(C)(C#N)C(C)O
InChIInChI=1S/C7H11NO/c1-4-7(3,5-8)6(2)9/h4,6,9H,1H2,2-3H3
InChIKeyUFBLHFAMPXEINS-UHFFFAOYSA-N
XLogP1.08
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
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 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile?
The IUPAC name of 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile (CID 12522364) is 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile.
What is the SMILES notation for 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile?
The canonical SMILES for 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile is C=CC(C)(C#N)C(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile?
The InChIKey is UFBLHFAMPXEINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-7(3,5-8)6(2)9/h4,6,9H,1H2,2-3H3.
What are the key properties of 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile?
2-(1-hydroxyethyl)-2-methylbut-3-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-2-methylbut-3-enenitrile is sourced from PubChem (CID 12522364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).