3-hydroxy-3-methylpent-4-enenitrile

C6H9NO — CID 12522362

IUPAC3-hydroxy-3-methylpent-4-enenitrile
SMILESC=CC(C)(O)CC#N
InChIInChI=1S/C6H9NO/c1-3-6(2,8)4-5-7/h3,8H,1,4H2,2H3
InChIKeyBDIMTIXTEJCWDF-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds2

About 3-hydroxy-3-methylpent-4-enenitrile

3-hydroxy-3-methylpent-4-enenitrile (PubChem CID 12522362) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-hydroxy-3-methylpent-4-enenitrile.

Molecular Properties

Compound Name3-hydroxy-3-methylpent-4-enenitrile
PubChem CID12522362
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-hydroxy-3-methylpent-4-enenitrile
SMILESC=CC(C)(O)CC#N
InChIInChI=1S/C6H9NO/c1-3-6(2,8)4-5-7/h3,8H,1,4H2,2H3
InChIKeyBDIMTIXTEJCWDF-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.84
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 3-hydroxy-3-methylpent-4-enenitrile?
The IUPAC name of 3-hydroxy-3-methylpent-4-enenitrile (CID 12522362) is 3-hydroxy-3-methylpent-4-enenitrile.
What is the SMILES notation for 3-hydroxy-3-methylpent-4-enenitrile?
The canonical SMILES for 3-hydroxy-3-methylpent-4-enenitrile is C=CC(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3-methylpent-4-enenitrile?
The InChIKey is BDIMTIXTEJCWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(2,8)4-5-7/h3,8H,1,4H2,2H3.
What are the key properties of 3-hydroxy-3-methylpent-4-enenitrile?
3-hydroxy-3-methylpent-4-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylpent-4-enenitrile is sourced from PubChem (CID 12522362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).