acetic acid;carbonocyanidic acid

C6H9NO6 — CID 87059640

IUPACacetic acid;carbonocyanidic acid
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O
InChIInChI=1S/C2HNO2.2C2H4O2/c3-1-2(4)5;2*1-2(3)4/h(H,4,5);2*1H3,(H,3,4)
InChIKeyZWHIJAZUXWUSJP-UHFFFAOYSA-N
MW191.14 g/mol
LogP-0.22
Rot. Bonds

About acetic acid;carbonocyanidic acid

acetic acid;carbonocyanidic acid (PubChem CID 87059640) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is acetic acid;carbonocyanidic acid.

Molecular Properties

Compound Nameacetic acid;carbonocyanidic acid
PubChem CID87059640
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Nameacetic acid;carbonocyanidic acid
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O
InChIInChI=1S/C2HNO2.2C2H4O2/c3-1-2(4)5;2*1-2(3)4/h(H,4,5);2*1H3,(H,3,4)
InChIKeyZWHIJAZUXWUSJP-UHFFFAOYSA-N
XLogP-0.22
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;bis(butanedioic acid);carbonocyanidic acid;hydrate
CID 174282243
carbonocyanidic acid;iron
CID 87844648
acetic acid;copper;tetrahydrate
CID 174987163
acetic acid;copper;dihydrate
CID 172826856
potassium;acetic acid;carbonocyanidic acid;ethanol;hydride
CID 175025559
acetic acid;pentakis(acetonitrile)
CID 173433569
tripotassium;carbonocyanidic acid;hydride
CID 173291553
acetic acid;decahydrate
CID 163997764
potassium;acetic acid;cyanic acid;hydride
CID 174536403
acetic acid;acetonitrile;formaldehyde
CID 174459344
acetic acid;gadolinium;hexahydrate
CID 174991979

Frequently Asked Questions

What is the IUPAC name of acetic acid;carbonocyanidic acid?
The IUPAC name of acetic acid;carbonocyanidic acid (CID 87059640) is acetic acid;carbonocyanidic acid.
What is the SMILES notation for acetic acid;carbonocyanidic acid?
The canonical SMILES for acetic acid;carbonocyanidic acid is CC(=O)O.CC(=O)O.N#CC(=O)O.
What is the InChIKey of acetic acid;carbonocyanidic acid?
The InChIKey is ZWHIJAZUXWUSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HNO2.2C2H4O2/c3-1-2(4)5;2*1-2(3)4/h(H,4,5);2*1H3,(H,3,4).
What are the key properties of acetic acid;carbonocyanidic acid?
acetic acid;carbonocyanidic acid has a molecular weight of 191.14 g/mol, XLogP of -0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbonocyanidic acid is sourced from PubChem (CID 87059640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).