(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile

C7H9NO2 — CID 87527801

IUPAC(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile
SMILESC=C(O)/C(C#N)=C\OCC
InChIInChI=1S/C7H9NO2/c1-3-10-5-7(4-8)6(2)9/h5,9H,2-3H2,1H3/b7-5-
InChIKeyTYLDZUVQIQMZGL-ALCCZGGFSA-N
MW139.15 g/mol
LogP1.50
Rot. Bonds3

About (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile

(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile (PubChem CID 87527801) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile.

Molecular Properties

Compound Name(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile
PubChem CID87527801
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile
SMILESC=C(O)/C(C#N)=C\OCC
InChIInChI=1S/C7H9NO2/c1-3-10-5-7(4-8)6(2)9/h5,9H,2-3H2,1H3/b7-5-
InChIKeyTYLDZUVQIQMZGL-ALCCZGGFSA-N
XLogP1.50
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
2-(ethoxymethylidene)butanenitrile
CID 54138132
(Z,2E)-2-(ethoxymethylidene)-3-ethyliminohex-4-enenitrile
CID 164585301
(E)-N,N-dibutyl-2-cyano-3-ethoxyprop-2-enamide
CID 21344755
2-tert-butylsulfonyl-3-ethoxyprop-2-enenitrile
CID 3363128
(2E)-2-(ethoxymethylidene)-3-hydroxybutanedinitrile
CID 19595104
3-(ethoxymethylidene)-2,4-dimethylpenta-1,4-diene
CID 90777101
(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
CID 10976140
2-benzyl-3-ethoxyprop-2-enenitrile
CID 54191127
2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile?
The IUPAC name of (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile (CID 87527801) is (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile.
What is the SMILES notation for (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile?
The canonical SMILES for (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile is C=C(O)/C(C#N)=C\OCC.
What is the InChIKey of (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile?
The InChIKey is TYLDZUVQIQMZGL-ALCCZGGFSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-10-5-7(4-8)6(2)9/h5,9H,2-3H2,1H3/b7-5-.
What are the key properties of (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile?
(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile has a molecular weight of 139.15 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile is sourced from PubChem (CID 87527801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).