disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate

C6H11NNa2O5 — CID 173459938

IUPACdisodium;acetic acid;hydride;1-hydroxyethyl cyanoformate
SMILESCC(=O)O.CC(O)OC(=O)C#N.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H5NO3.C2H4O2.2Na.2H/c1-3(6)8-4(7)2-5;1-2(3)4;;;;/h3,6H,1H3;1H3,(H,3,4);;;;/q;;2*+1;2*-1
InChIKeyCYXGXGDSCUTBFL-UHFFFAOYSA-N
MW223.14 g/mol
LogP-6.28
Rot. Bonds1

About disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate

disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate (PubChem CID 173459938) has the molecular formula C6H11NNa2O5 and a molecular weight of 223.14 g/mol. Its IUPAC name is disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate.

Molecular Properties

Compound Namedisodium;acetic acid;hydride;1-hydroxyethyl cyanoformate
PubChem CID173459938
Molecular FormulaC6H11NNa2O5
Molecular Weight223.14 g/mol
Exact Mass223.04
IUPAC Namedisodium;acetic acid;hydride;1-hydroxyethyl cyanoformate
SMILESCC(=O)O.CC(O)OC(=O)C#N.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H5NO3.C2H4O2.2Na.2H/c1-3(6)8-4(7)2-5;1-2(3)4;;;;/h3,6H,1H3;1H3,(H,3,4);;;;/q;;2*+1;2*-1
InChIKeyCYXGXGDSCUTBFL-UHFFFAOYSA-N
XLogP-6.28
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 5-6.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trisodium;acetic acid;ethane-1,2-diamine;hydride;1-hydroxyethyl acetate
CID 173012701
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
magnesium;sodium;acetic acid;hydride;trihydrate
CID 173259653
trisodium;acetic acid;hydride
CID 172996834
acetic acid;copper;tetrahydrate
CID 174987163
acetic acid;copper;dihydrate
CID 172826856
tricosasodium;acetic acid;hydride
CID 173423110
potassium;acetic acid;carbonocyanidic acid;ethanol;hydride
CID 175025559
potassium;acetic acid;cyanic acid;hydride
CID 174536403
acetic acid;methanol;propan-2-ol;propan-2-one;hydrate
CID 174718429
lithium;sodium;acetic acid;copper;bis(2,3-dihydroxybutanedioic acid);hydride
CID 173404897

Frequently Asked Questions

What is the IUPAC name of disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate?
The IUPAC name of disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate (CID 173459938) is disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate.
What is the SMILES notation for disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate?
The canonical SMILES for disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate is CC(=O)O.CC(O)OC(=O)C#N.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate?
The InChIKey is CYXGXGDSCUTBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3.C2H4O2.2Na.2H/c1-3(6)8-4(7)2-5;1-2(3)4;;;;/h3,6H,1H3;1H3,(H,3,4);;;;/q;;2*+1;2*-1.
What are the key properties of disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate?
disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate has a molecular weight of 223.14 g/mol, XLogP of -6.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate is sourced from PubChem (CID 173459938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).