(3-cyano-2-oxopropyl)phosphonic acid

C4H6NO4P — CID 174931730

IUPAC(3-cyano-2-oxopropyl)phosphonic acid
SMILESN#CCC(=O)CP(=O)(O)O
InChIInChI=1S/C4H6NO4P/c5-2-1-4(6)3-10(7,8)9/h1,3H2,(H2,7,8,9)
InChIKeySGUKXUDMUVYQMY-UHFFFAOYSA-N
MW163.07 g/mol
LogP-0.35
Rot. Bonds3

About (3-cyano-2-oxopropyl)phosphonic acid

(3-cyano-2-oxopropyl)phosphonic acid (PubChem CID 174931730) has the molecular formula C4H6NO4P and a molecular weight of 163.07 g/mol. Its IUPAC name is (3-cyano-2-oxopropyl)phosphonic acid.

Molecular Properties

Compound Name(3-cyano-2-oxopropyl)phosphonic acid
PubChem CID174931730
Molecular FormulaC4H6NO4P
Molecular Weight163.07 g/mol
Exact Mass163.00
IUPAC Name(3-cyano-2-oxopropyl)phosphonic acid
SMILESN#CCC(=O)CP(=O)(O)O
InChIInChI=1S/C4H6NO4P/c5-2-1-4(6)3-10(7,8)9/h1,3H2,(H2,7,8,9)
InChIKeySGUKXUDMUVYQMY-UHFFFAOYSA-N
XLogP-0.35
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.07
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-cyano-2-oxopropyl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-oxopropyl)phosphonic acid?
The IUPAC name of (3-cyano-2-oxopropyl)phosphonic acid (CID 174931730) is (3-cyano-2-oxopropyl)phosphonic acid.
What is the SMILES notation for (3-cyano-2-oxopropyl)phosphonic acid?
The canonical SMILES for (3-cyano-2-oxopropyl)phosphonic acid is N#CCC(=O)CP(=O)(O)O.
What is the InChIKey of (3-cyano-2-oxopropyl)phosphonic acid?
The InChIKey is SGUKXUDMUVYQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NO4P/c5-2-1-4(6)3-10(7,8)9/h1,3H2,(H2,7,8,9).
What are the key properties of (3-cyano-2-oxopropyl)phosphonic acid?
(3-cyano-2-oxopropyl)phosphonic acid has a molecular weight of 163.07 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-oxopropyl)phosphonic acid is sourced from PubChem (CID 174931730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).