2-hydroxy-2-methylpentanedinitrile

C6H8N2O — CID 23346026

IUPAC2-hydroxy-2-methylpentanedinitrile
SMILESCC(O)(C#N)CCC#N
InChIInChI=1S/C6H8N2O/c1-6(9,5-8)3-2-4-7/h9H,2-3H2,1H3
InChIKeyIONVPRQAPZCPGB-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.56
Rot. Bonds2

About 2-hydroxy-2-methylpentanedinitrile

2-hydroxy-2-methylpentanedinitrile (PubChem CID 23346026) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-hydroxy-2-methylpentanedinitrile.

Molecular Properties

Compound Name2-hydroxy-2-methylpentanedinitrile
PubChem CID23346026
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name2-hydroxy-2-methylpentanedinitrile
SMILESCC(O)(C#N)CCC#N
InChIInChI=1S/C6H8N2O/c1-6(9,5-8)3-2-4-7/h9H,2-3H2,1H3
InChIKeyIONVPRQAPZCPGB-UHFFFAOYSA-N
XLogP0.56
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.56
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-methylpentanedinitrile?
The IUPAC name of 2-hydroxy-2-methylpentanedinitrile (CID 23346026) is 2-hydroxy-2-methylpentanedinitrile.
What is the SMILES notation for 2-hydroxy-2-methylpentanedinitrile?
The canonical SMILES for 2-hydroxy-2-methylpentanedinitrile is CC(O)(C#N)CCC#N.
What is the InChIKey of 2-hydroxy-2-methylpentanedinitrile?
The InChIKey is IONVPRQAPZCPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-6(9,5-8)3-2-4-7/h9H,2-3H2,1H3.
What are the key properties of 2-hydroxy-2-methylpentanedinitrile?
2-hydroxy-2-methylpentanedinitrile has a molecular weight of 124.14 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylpentanedinitrile is sourced from PubChem (CID 23346026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).