2-[(E)-1-hydroxybut-2-enyl]propanedinitrile

C7H8N2O — CID 130125892

IUPAC2-[(E)-1-hydroxybut-2-enyl]propanedinitrile
SMILESC/C=C/C(O)C(C#N)C#N
InChIInChI=1S/C7H8N2O/c1-2-3-7(10)6(4-8)5-9/h2-3,6-7,10H,1H3/b3-2+
InChIKeyJMHDHZFFBQKBTF-NSCUHMNNSA-N
MW136.15 g/mol
LogP0.59
Rot. Bonds2

About 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile

2-[(E)-1-hydroxybut-2-enyl]propanedinitrile (PubChem CID 130125892) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-1-hydroxybut-2-enyl]propanedinitrile
PubChem CID130125892
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-[(E)-1-hydroxybut-2-enyl]propanedinitrile
SMILESC/C=C/C(O)C(C#N)C#N
InChIInChI=1S/C7H8N2O/c1-2-3-7(10)6(4-8)5-9/h2-3,6-7,10H,1H3/b3-2+
InChIKeyJMHDHZFFBQKBTF-NSCUHMNNSA-N
XLogP0.59
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3E)-2-hydroxyhept-3-enenitrile
CID 55265295
4-Hydroxycyclopent-2-en-1-nitrile
CID 129695690
(E)-2-hydroxy-3-methylhex-3-enenitrile
CID 135038964
(E,2R)-2-hydroxy-3-methylhex-3-enenitrile
CID 135081124
(E)-3-hydroxy-2-methylidenehex-4-enenitrile
CID 10080399
(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
CID 10487217
(Z)-2-ethyl-4-hydroxyhex-2-enenitrile
CID 12848402
(E)-2-hydroxy-3-methylpent-3-enenitrile
CID 14932198
(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile
CID 15070279
2-(1-Hydroxyethyl)pent-3-enenitrile
CID 53838083
2-Hydroxy-3-propylidenebutanedinitrile
CID 53893997
2-(1-Hydroxyethyl)but-2-enenitrile
CID 53941409

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile?
The IUPAC name of 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile (CID 130125892) is 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile.
What is the SMILES notation for 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile?
The canonical SMILES for 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile is C/C=C/C(O)C(C#N)C#N.
What is the InChIKey of 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile?
The InChIKey is JMHDHZFFBQKBTF-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-3-7(10)6(4-8)5-9/h2-3,6-7,10H,1H3/b3-2+.
What are the key properties of 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile?
2-[(E)-1-hydroxybut-2-enyl]propanedinitrile has a molecular weight of 136.15 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-hydroxybut-2-enyl]propanedinitrile is sourced from PubChem (CID 130125892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).