carbonocyanidic acid;ethyl cyanoformate

C6H6N2O4 — CID 157482819

IUPACcarbonocyanidic acid;ethyl cyanoformate
SMILESCCOC(=O)C#N.N#CC(=O)O
InChIInChI=1S/C4H5NO2.C2HNO2/c1-2-7-4(6)3-5;3-1-2(4)5/h2H2,1H3;(H,4,5)
InChIKeyBWIWPTWWEVATIR-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.33
Rot. Bonds1

About carbonocyanidic acid;ethyl cyanoformate

carbonocyanidic acid;ethyl cyanoformate (PubChem CID 157482819) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is carbonocyanidic acid;ethyl cyanoformate.

Molecular Properties

Compound Namecarbonocyanidic acid;ethyl cyanoformate
PubChem CID157482819
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Namecarbonocyanidic acid;ethyl cyanoformate
SMILESCCOC(=O)C#N.N#CC(=O)O
InChIInChI=1S/C4H5NO2.C2HNO2/c1-2-7-4(6)3-5;3-1-2(4)5/h2H2,1H3;(H,4,5)
InChIKeyBWIWPTWWEVATIR-UHFFFAOYSA-N
XLogP-0.33
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl hydrogen carbonate;thiocyanic acid
CID 172772305
ethyl prop-2-ynoate
CID 12182
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
3-cyano-3-ethoxyprop-2-enoic acid
CID 86138511
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
carbonocyanidic acid;iron
CID 87844648
ethyl prop-2-ynoate;propanoic acid
CID 175189820
acetonitrile;ethyl acetate
CID 158437642
potassium;acetic acid;carbonocyanidic acid;ethanol;hydride
CID 175025559
bis(acetonitrile);ethyl acetate
CID 87902691

Frequently Asked Questions

What is the IUPAC name of carbonocyanidic acid;ethyl cyanoformate?
The IUPAC name of carbonocyanidic acid;ethyl cyanoformate (CID 157482819) is carbonocyanidic acid;ethyl cyanoformate.
What is the SMILES notation for carbonocyanidic acid;ethyl cyanoformate?
The canonical SMILES for carbonocyanidic acid;ethyl cyanoformate is CCOC(=O)C#N.N#CC(=O)O.
What is the InChIKey of carbonocyanidic acid;ethyl cyanoformate?
The InChIKey is BWIWPTWWEVATIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.C2HNO2/c1-2-7-4(6)3-5;3-1-2(4)5/h2H2,1H3;(H,4,5).
What are the key properties of carbonocyanidic acid;ethyl cyanoformate?
carbonocyanidic acid;ethyl cyanoformate has a molecular weight of 170.12 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonocyanidic acid;ethyl cyanoformate is sourced from PubChem (CID 157482819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).