acetic acid;carbonocyanidic acid;hydrate

C6H11NO7 — CID 173278847

IUPACacetic acid;carbonocyanidic acid;hydrate
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O.O
InChIInChI=1S/C2HNO2.2C2H4O2.H2O/c3-1-2(4)5;2*1-2(3)4;/h(H,4,5);2*1H3,(H,3,4);1H2
InChIKeyNROSZFKAENVEDQ-UHFFFAOYSA-N
MW209.15 g/mol
LogP-1.05
Rot. Bonds

About acetic acid;carbonocyanidic acid;hydrate

acetic acid;carbonocyanidic acid;hydrate (PubChem CID 173278847) has the molecular formula C6H11NO7 and a molecular weight of 209.15 g/mol. Its IUPAC name is acetic acid;carbonocyanidic acid;hydrate.

Molecular Properties

Compound Nameacetic acid;carbonocyanidic acid;hydrate
PubChem CID173278847
Molecular FormulaC6H11NO7
Molecular Weight209.15 g/mol
Exact Mass209.05
IUPAC Nameacetic acid;carbonocyanidic acid;hydrate
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O.O
InChIInChI=1S/C2HNO2.2C2H4O2.H2O/c3-1-2(4)5;2*1-2(3)4;/h(H,4,5);2*1H3,(H,3,4);1H2
InChIKeyNROSZFKAENVEDQ-UHFFFAOYSA-N
XLogP-1.05
TPSA167.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 5-1.05
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
CID 87059640
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;manganese;tetrahydrate
CID 178069783

Frequently Asked Questions

What is the IUPAC name of acetic acid;carbonocyanidic acid;hydrate?
The IUPAC name of acetic acid;carbonocyanidic acid;hydrate (CID 173278847) is acetic acid;carbonocyanidic acid;hydrate.
What is the SMILES notation for acetic acid;carbonocyanidic acid;hydrate?
The canonical SMILES for acetic acid;carbonocyanidic acid;hydrate is CC(=O)O.CC(=O)O.N#CC(=O)O.O.
What is the InChIKey of acetic acid;carbonocyanidic acid;hydrate?
The InChIKey is NROSZFKAENVEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HNO2.2C2H4O2.H2O/c3-1-2(4)5;2*1-2(3)4;/h(H,4,5);2*1H3,(H,3,4);1H2.
What are the key properties of acetic acid;carbonocyanidic acid;hydrate?
acetic acid;carbonocyanidic acid;hydrate has a molecular weight of 209.15 g/mol, XLogP of -1.05, 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;hydrate is sourced from PubChem (CID 173278847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).