2-hydroxy-2-prop-2-enylbutanedinitrile

C7H8N2O — CID 87184798

IUPAC2-hydroxy-2-prop-2-enylbutanedinitrile
SMILESC=CCC(O)(C#N)CC#N
InChIInChI=1S/C7H8N2O/c1-2-3-7(10,6-9)4-5-8/h2,10H,1,3-4H2
InChIKeyICJCHDUUEZXUKU-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.73
Rot. Bonds3

About 2-hydroxy-2-prop-2-enylbutanedinitrile

2-hydroxy-2-prop-2-enylbutanedinitrile (PubChem CID 87184798) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-hydroxy-2-prop-2-enylbutanedinitrile.

Molecular Properties

Compound Name2-hydroxy-2-prop-2-enylbutanedinitrile
PubChem CID87184798
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-hydroxy-2-prop-2-enylbutanedinitrile
SMILESC=CCC(O)(C#N)CC#N
InChIInChI=1S/C7H8N2O/c1-2-3-7(10,6-9)4-5-8/h2,10H,1,3-4H2
InChIKeyICJCHDUUEZXUKU-UHFFFAOYSA-N
XLogP0.73
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-prop-2-enylbutanedinitrile?
The IUPAC name of 2-hydroxy-2-prop-2-enylbutanedinitrile (CID 87184798) is 2-hydroxy-2-prop-2-enylbutanedinitrile.
What is the SMILES notation for 2-hydroxy-2-prop-2-enylbutanedinitrile?
The canonical SMILES for 2-hydroxy-2-prop-2-enylbutanedinitrile is C=CCC(O)(C#N)CC#N.
What is the InChIKey of 2-hydroxy-2-prop-2-enylbutanedinitrile?
The InChIKey is ICJCHDUUEZXUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-3-7(10,6-9)4-5-8/h2,10H,1,3-4H2.
What are the key properties of 2-hydroxy-2-prop-2-enylbutanedinitrile?
2-hydroxy-2-prop-2-enylbutanedinitrile has a molecular weight of 136.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-prop-2-enylbutanedinitrile is sourced from PubChem (CID 87184798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).