3-hydroxy-3-methylpentanedinitrile

C6H8N2O — CID 12720707

IUPAC3-hydroxy-3-methylpentanedinitrile
SMILESCC(O)(CC#N)CC#N
InChIInChI=1S/C6H8N2O/c1-6(9,2-4-7)3-5-8/h9H,2-3H2,1H3
InChIKeyJMYCGBHPZNFSLX-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.56
Rot. Bonds2

About 3-hydroxy-3-methylpentanedinitrile

3-hydroxy-3-methylpentanedinitrile (PubChem CID 12720707) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-hydroxy-3-methylpentanedinitrile.

Molecular Properties

Compound Name3-hydroxy-3-methylpentanedinitrile
PubChem CID12720707
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name3-hydroxy-3-methylpentanedinitrile
SMILESCC(O)(CC#N)CC#N
InChIInChI=1S/C6H8N2O/c1-6(9,2-4-7)3-5-8/h9H,2-3H2,1H3
InChIKeyJMYCGBHPZNFSLX-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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylpentanedinitrile?
The IUPAC name of 3-hydroxy-3-methylpentanedinitrile (CID 12720707) is 3-hydroxy-3-methylpentanedinitrile.
What is the SMILES notation for 3-hydroxy-3-methylpentanedinitrile?
The canonical SMILES for 3-hydroxy-3-methylpentanedinitrile is CC(O)(CC#N)CC#N.
What is the InChIKey of 3-hydroxy-3-methylpentanedinitrile?
The InChIKey is JMYCGBHPZNFSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-6(9,2-4-7)3-5-8/h9H,2-3H2,1H3.
What are the key properties of 3-hydroxy-3-methylpentanedinitrile?
3-hydroxy-3-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 3-hydroxy-3-methylpentanedinitrile is sourced from PubChem (CID 12720707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).