(2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile

C7H8N2O2 — CID 19595104

IUPAC(2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile
SMILESCCO/C=C(\C#N)C(O)C#N
InChIInChI=1S/C7H8N2O2/c1-2-11-5-6(3-8)7(10)4-9/h5,7,10H,2H2,1H3/b6-5+
InChIKeyKGIWPGKKIFFMKP-AATRIKPKSA-N
MW152.15 g/mol
LogP0.31
Rot. Bonds3

About (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile

(2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile (PubChem CID 19595104) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile.

Molecular Properties

Compound Name(2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile
PubChem CID19595104
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name(2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile
SMILESCCO/C=C(\C#N)C(O)C#N
InChIInChI=1S/C7H8N2O2/c1-2-11-5-6(3-8)7(10)4-9/h5,7,10H,2H2,1H3/b6-5+
InChIKeyKGIWPGKKIFFMKP-AATRIKPKSA-N
XLogP0.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile 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

(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
CID 10976140
2-(ethoxymethylidene)butanenitrile
CID 54138132
(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile
CID 87527801
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
(E)-2-cyano-3-ethoxyprop-2-enethioamide
CID 88918935
(E)-2-cyano-3-ethoxyprop-2-enamide
CID 3034578
(2E)-2-ethylidene-3-hydroxypentanenitrile
CID 12522368
(Z,2E)-2-(ethoxymethylidene)-3-ethyliminohex-4-enenitrile
CID 164585301
(2-cyano-3-ethoxyprop-2-enyl) acetate
CID 154136736
2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile
CID 3363128
2-benzyl-3-ethoxyprop-2-enenitrile
CID 54191127
(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile
CID 100972229

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile?
The IUPAC name of (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile (CID 19595104) is (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile.
What is the SMILES notation for (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile?
The canonical SMILES for (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile is CCO/C=C(\C#N)C(O)C#N.
What is the InChIKey of (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile?
The InChIKey is KGIWPGKKIFFMKP-AATRIKPKSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-2-11-5-6(3-8)7(10)4-9/h5,7,10H,2H2,1H3/b6-5+.
What are the key properties of (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile?
(2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile has a molecular weight of 152.15 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile is sourced from PubChem (CID 19595104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).