1-chloroprop-2-enylphosphonic acid

C3H6ClO3P — CID 87163674

IUPAC1-chloroprop-2-enylphosphonic acid
SMILESC=CC(Cl)P(=O)(O)O
InChIInChI=1S/C3H6ClO3P/c1-2-3(4)8(5,6)7/h2-3H,1H2,(H2,5,6,7)
InChIKeyPQWGPRQHDNBRJN-UHFFFAOYSA-N
MW156.50 g/mol
LogP0.92
Rot. Bonds2

About 1-chloroprop-2-enylphosphonic acid

1-chloroprop-2-enylphosphonic acid (PubChem CID 87163674) has the molecular formula C3H6ClO3P and a molecular weight of 156.50 g/mol. Its IUPAC name is 1-chloroprop-2-enylphosphonic acid.

Molecular Properties

Compound Name1-chloroprop-2-enylphosphonic acid
PubChem CID87163674
Molecular FormulaC3H6ClO3P
Molecular Weight156.50 g/mol
Exact Mass155.97
IUPAC Name1-chloroprop-2-enylphosphonic acid
SMILESC=CC(Cl)P(=O)(O)O
InChIInChI=1S/C3H6ClO3P/c1-2-3(4)8(5,6)7/h2-3H,1H2,(H2,5,6,7)
InChIKeyPQWGPRQHDNBRJN-UHFFFAOYSA-N
XLogP0.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.50
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloroprop-2-enylphosphonic 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 1-chloroprop-2-enylphosphonic acid?
The IUPAC name of 1-chloroprop-2-enylphosphonic acid (CID 87163674) is 1-chloroprop-2-enylphosphonic acid.
What is the SMILES notation for 1-chloroprop-2-enylphosphonic acid?
The canonical SMILES for 1-chloroprop-2-enylphosphonic acid is C=CC(Cl)P(=O)(O)O.
What is the InChIKey of 1-chloroprop-2-enylphosphonic acid?
The InChIKey is PQWGPRQHDNBRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClO3P/c1-2-3(4)8(5,6)7/h2-3H,1H2,(H2,5,6,7).
What are the key properties of 1-chloroprop-2-enylphosphonic acid?
1-chloroprop-2-enylphosphonic acid has a molecular weight of 156.50 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enylphosphonic acid is sourced from PubChem (CID 87163674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).