3-chlorobut-1-enylphosphonic acid

C4H8ClO3P — CID 175522389

IUPAC3-chlorobut-1-enylphosphonic acid
SMILESCC(Cl)C=CP(=O)(O)O
InChIInChI=1S/C4H8ClO3P/c1-4(5)2-3-9(6,7)8/h2-4H,1H3,(H2,6,7,8)
InChIKeyOEQSCAWMXRFVIU-UHFFFAOYSA-N
MW170.53 g/mol
LogP1.31
Rot. Bonds2

About 3-chlorobut-1-enylphosphonic acid

3-chlorobut-1-enylphosphonic acid (PubChem CID 175522389) has the molecular formula C4H8ClO3P and a molecular weight of 170.53 g/mol. Its IUPAC name is 3-chlorobut-1-enylphosphonic acid.

Molecular Properties

Compound Name3-chlorobut-1-enylphosphonic acid
PubChem CID175522389
Molecular FormulaC4H8ClO3P
Molecular Weight170.53 g/mol
Exact Mass169.99
IUPAC Name3-chlorobut-1-enylphosphonic acid
SMILESCC(Cl)C=CP(=O)(O)O
InChIInChI=1S/C4H8ClO3P/c1-4(5)2-3-9(6,7)8/h2-4H,1H3,(H2,6,7,8)
InChIKeyOEQSCAWMXRFVIU-UHFFFAOYSA-N
XLogP1.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.53
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chlorobut-1-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

Related Compounds

[(E)-3-amino-4-methylpent-1-enyl]phosphonic acid
CID 14924303
zinc;bis(2-methanidylpropane);phosphoric acid
CID 157060921
(E)-1,3-dichlorobut-1-ene
CID 12632711
trimethyl-[(E)-2-phosphonoethenyl]azanium
CID 169492840
3-chloroprop-1-enylphosphonic acid
CID 54206738
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
(3E)-2,5-dichlorohexa-1,3-diene
CID 102247590
bis(propan-2-ylsulfanyl)phosphinic acid
CID 12518112
1-formyloxyethylphosphonic acid
CID 174693537
pent-1-enylphosphonic acid
CID 54140925
[(1E)-4-hydroxybuta-1,3-dienyl]phosphonic acid
CID 151295904
(E)-4-chloro-N,N-diethylpent-2-enamide
CID 18799937

Frequently Asked Questions

What is the IUPAC name of 3-chlorobut-1-enylphosphonic acid?
The IUPAC name of 3-chlorobut-1-enylphosphonic acid (CID 175522389) is 3-chlorobut-1-enylphosphonic acid.
What is the SMILES notation for 3-chlorobut-1-enylphosphonic acid?
The canonical SMILES for 3-chlorobut-1-enylphosphonic acid is CC(Cl)C=CP(=O)(O)O.
What is the InChIKey of 3-chlorobut-1-enylphosphonic acid?
The InChIKey is OEQSCAWMXRFVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClO3P/c1-4(5)2-3-9(6,7)8/h2-4H,1H3,(H2,6,7,8).
What are the key properties of 3-chlorobut-1-enylphosphonic acid?
3-chlorobut-1-enylphosphonic acid has a molecular weight of 170.53 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobut-1-enylphosphonic acid is sourced from PubChem (CID 175522389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).