2,2,3,3,3-pentacyanopropanoic acid

C8HN5O2 — CID 175593018

IUPAC2,2,3,3,3-pentacyanopropanoic acid
SMILESN#CC(C#N)(C#N)C(C#N)(C#N)C(=O)O
InChIInChI=1S/C8HN5O2/c9-1-7(2-10,3-11)8(4-12,5-13)6(14)15/h(H,14,15)
InChIKeyHRYTXRYRFRASCY-UHFFFAOYSA-N
MW199.13 g/mol
LogP-0.34
Rot. Bonds2

About 2,2,3,3,3-pentacyanopropanoic acid

2,2,3,3,3-pentacyanopropanoic acid (PubChem CID 175593018) has the molecular formula C8HN5O2 and a molecular weight of 199.13 g/mol. Its IUPAC name is 2,2,3,3,3-pentacyanopropanoic acid.

Molecular Properties

Compound Name2,2,3,3,3-pentacyanopropanoic acid
PubChem CID175593018
Molecular FormulaC8HN5O2
Molecular Weight199.13 g/mol
Exact Mass199.01
IUPAC Name2,2,3,3,3-pentacyanopropanoic acid
SMILESN#CC(C#N)(C#N)C(C#N)(C#N)C(=O)O
InChIInChI=1S/C8HN5O2/c9-1-7(2-10,3-11)8(4-12,5-13)6(14)15/h(H,14,15)
InChIKeyHRYTXRYRFRASCY-UHFFFAOYSA-N
XLogP-0.34
TPSA156.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

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CID 174653317
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
(2R)-2-cyano-3-fluoro-2-methylpropanoic acid
CID 177369044
acetic acid;acetonitrile;formaldehyde
CID 174459344
2-cyano-2-ethyl-3-oxobutanoic acid
CID 18464143
2-cyanato-2-methylpropanoic acid
CID 142089488
2-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoic acid
CID 81229670
carbonocyanidic acid;iron
CID 87844648
2-cyano-3-ethyl-2,3-dimethylbutanedioic acid
CID 57185326
2-cyano-2-methyl-3-methylsulfanylpropanoic acid
CID 86662610
2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid
CID 154196332

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentacyanopropanoic acid?
The IUPAC name of 2,2,3,3,3-pentacyanopropanoic acid (CID 175593018) is 2,2,3,3,3-pentacyanopropanoic acid.
What is the SMILES notation for 2,2,3,3,3-pentacyanopropanoic acid?
The canonical SMILES for 2,2,3,3,3-pentacyanopropanoic acid is N#CC(C#N)(C#N)C(C#N)(C#N)C(=O)O.
What is the InChIKey of 2,2,3,3,3-pentacyanopropanoic acid?
The InChIKey is HRYTXRYRFRASCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HN5O2/c9-1-7(2-10,3-11)8(4-12,5-13)6(14)15/h(H,14,15).
What are the key properties of 2,2,3,3,3-pentacyanopropanoic acid?
2,2,3,3,3-pentacyanopropanoic acid has a molecular weight of 199.13 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentacyanopropanoic acid is sourced from PubChem (CID 175593018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).