sodium (E)-2-cyano-1-ethoxyethenolate

C5H6NNaO2 — CID 23666822

IUPACsodium (E)-2-cyano-1-ethoxyethenolate
SMILESCCO/C([O-])=C/C#N.[Na+]
InChIInChI=1S/C5H7NO2.Na/c1-2-8-5(7)3-4-6;/h3,7H,2H2,1H3;/q;+1/p-1/b5-3+;
InChIKeyYBPBJTXHFBDSQH-WGCWOXMQSA-M
MW135.10 g/mol
LogP-3.25
Rot. Bonds2

About sodium (E)-2-cyano-1-ethoxyethenolate

sodium (E)-2-cyano-1-ethoxyethenolate (PubChem CID 23666822) has the molecular formula C5H6NNaO2 and a molecular weight of 135.10 g/mol. Its IUPAC name is sodium (E)-2-cyano-1-ethoxyethenolate.

Molecular Properties

Compound Namesodium (E)-2-cyano-1-ethoxyethenolate
PubChem CID23666822
Molecular FormulaC5H6NNaO2
Molecular Weight135.10 g/mol
Exact Mass135.03
IUPAC Namesodium (E)-2-cyano-1-ethoxyethenolate
SMILESCCO/C([O-])=C/C#N.[Na+]
InChIInChI=1S/C5H7NO2.Na/c1-2-8-5(7)3-4-6;/h3,7H,2H2,1H3;/q;+1/p-1/b5-3+;
InChIKeyYBPBJTXHFBDSQH-WGCWOXMQSA-M
XLogP-3.25
TPSA56.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.10
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-anilino-3-ethoxyprop-2-enenitrile
CID 130012976
(E)-1-ethoxy-2-isothiocyanatoethenolate
CID 177482777
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
(Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 101384136
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
potassium (Z)-1-ethoxy-3-oxobut-1-en-1-olate
CID 23661877
2-ethoxybut-2-enenitrile
CID 133053724
N-cyano-3-ethoxybut-2-enamide
CID 54044619
CID 175796855
CID 175796855
(Z)-3-(5-bromofuran-2-yl)-3-ethoxyprop-2-enenitrile
CID 13230261
N-cyanoacetamide;ethyl carbamate
CID 174761407
(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate
CID 146163511

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-cyano-1-ethoxyethenolate?
The IUPAC name of sodium (E)-2-cyano-1-ethoxyethenolate (CID 23666822) is sodium (E)-2-cyano-1-ethoxyethenolate.
What is the SMILES notation for sodium (E)-2-cyano-1-ethoxyethenolate?
The canonical SMILES for sodium (E)-2-cyano-1-ethoxyethenolate is CCO/C([O-])=C/C#N.[Na+].
What is the InChIKey of sodium (E)-2-cyano-1-ethoxyethenolate?
The InChIKey is YBPBJTXHFBDSQH-WGCWOXMQSA-M. The full InChI is InChI=1S/C5H7NO2.Na/c1-2-8-5(7)3-4-6;/h3,7H,2H2,1H3;/q;+1/p-1/b5-3+;.
What are the key properties of sodium (E)-2-cyano-1-ethoxyethenolate?
sodium (E)-2-cyano-1-ethoxyethenolate has a molecular weight of 135.10 g/mol, XLogP of -3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-cyano-1-ethoxyethenolate is sourced from PubChem (CID 23666822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).