2-hydroxy-3-methylpent-3-enenitrile

C6H9NO — CID 71346019

IUPAC2-hydroxy-3-methylpent-3-enenitrile
SMILESCC=C(C)C(O)C#N
InChIInChI=1S/C6H9NO/c1-3-5(2)6(8)4-7/h3,6,8H,1-2H3
InChIKeyNSFFWOOKXGTJRP-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds1

About 2-hydroxy-3-methylpent-3-enenitrile

2-hydroxy-3-methylpent-3-enenitrile (PubChem CID 71346019) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-hydroxy-3-methylpent-3-enenitrile.

Molecular Properties

Compound Name2-hydroxy-3-methylpent-3-enenitrile
PubChem CID71346019
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-hydroxy-3-methylpent-3-enenitrile
SMILESCC=C(C)C(O)C#N
InChIInChI=1S/C6H9NO/c1-3-5(2)6(8)4-7/h3,6,8H,1-2H3
InChIKeyNSFFWOOKXGTJRP-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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': '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-3-methylpent-3-enenitrile?
The IUPAC name of 2-hydroxy-3-methylpent-3-enenitrile (CID 71346019) is 2-hydroxy-3-methylpent-3-enenitrile.
What is the SMILES notation for 2-hydroxy-3-methylpent-3-enenitrile?
The canonical SMILES for 2-hydroxy-3-methylpent-3-enenitrile is CC=C(C)C(O)C#N.
What is the InChIKey of 2-hydroxy-3-methylpent-3-enenitrile?
The InChIKey is NSFFWOOKXGTJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-5(2)6(8)4-7/h3,6,8H,1-2H3.
What are the key properties of 2-hydroxy-3-methylpent-3-enenitrile?
2-hydroxy-3-methylpent-3-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylpent-3-enenitrile is sourced from PubChem (CID 71346019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).