3-dichlorophosphoryloxypropanenitrile

C3H4Cl2NO2P — CID 13468997

IUPAC3-dichlorophosphoryloxypropanenitrile
SMILESN#CCCOP(=O)(Cl)Cl
InChIInChI=1S/C3H4Cl2NO2P/c4-9(5,7)8-3-1-2-6/h1,3H2
InChIKeyAZOOILVRWKPUQN-UHFFFAOYSA-N
MW187.95 g/mol
LogP2.50
Rot. Bonds3

About 3-dichlorophosphoryloxypropanenitrile

3-dichlorophosphoryloxypropanenitrile (PubChem CID 13468997) has the molecular formula C3H4Cl2NO2P and a molecular weight of 187.95 g/mol. Its IUPAC name is 3-dichlorophosphoryloxypropanenitrile.

Molecular Properties

Compound Name3-dichlorophosphoryloxypropanenitrile
PubChem CID13468997
Molecular FormulaC3H4Cl2NO2P
Molecular Weight187.95 g/mol
Exact Mass186.94
IUPAC Name3-dichlorophosphoryloxypropanenitrile
SMILESN#CCCOP(=O)(Cl)Cl
InChIInChI=1S/C3H4Cl2NO2P/c4-9(5,7)8-3-1-2-6/h1,3H2
InChIKeyAZOOILVRWKPUQN-UHFFFAOYSA-N
XLogP2.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.95
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-dichlorophosphoryloxypropanenitrile 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-dichlorophosphoryloxypropanenitrile?
The IUPAC name of 3-dichlorophosphoryloxypropanenitrile (CID 13468997) is 3-dichlorophosphoryloxypropanenitrile.
What is the SMILES notation for 3-dichlorophosphoryloxypropanenitrile?
The canonical SMILES for 3-dichlorophosphoryloxypropanenitrile is N#CCCOP(=O)(Cl)Cl.
What is the InChIKey of 3-dichlorophosphoryloxypropanenitrile?
The InChIKey is AZOOILVRWKPUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2NO2P/c4-9(5,7)8-3-1-2-6/h1,3H2.
What are the key properties of 3-dichlorophosphoryloxypropanenitrile?
3-dichlorophosphoryloxypropanenitrile has a molecular weight of 187.95 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dichlorophosphoryloxypropanenitrile is sourced from PubChem (CID 13468997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).