dichloro 2-cyanoethyl phosphite

C3H4Cl2NO3P — CID 18325661

IUPACdichloro 2-cyanoethyl phosphite
SMILESN#CCCOP(OCl)OCl
InChIInChI=1S/C3H4Cl2NO3P/c4-8-10(9-5)7-3-1-2-6/h1,3H2
InChIKeyBKHYEBBJJGHWJK-UHFFFAOYSA-N
MW203.95 g/mol
LogP2.48
Rot. Bonds5

About dichloro 2-cyanoethyl phosphite

dichloro 2-cyanoethyl phosphite (PubChem CID 18325661) has the molecular formula C3H4Cl2NO3P and a molecular weight of 203.95 g/mol. Its IUPAC name is dichloro 2-cyanoethyl phosphite.

Molecular Properties

Compound Namedichloro 2-cyanoethyl phosphite
PubChem CID18325661
Molecular FormulaC3H4Cl2NO3P
Molecular Weight203.95 g/mol
Exact Mass202.93
IUPAC Namedichloro 2-cyanoethyl phosphite
SMILESN#CCCOP(OCl)OCl
InChIInChI=1S/C3H4Cl2NO3P/c4-8-10(9-5)7-3-1-2-6/h1,3H2
InChIKeyBKHYEBBJJGHWJK-UHFFFAOYSA-N
XLogP2.48
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.95
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dichloro 2-cyanoethyl phosphite 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 dichloro 2-cyanoethyl phosphite?
The IUPAC name of dichloro 2-cyanoethyl phosphite (CID 18325661) is dichloro 2-cyanoethyl phosphite.
What is the SMILES notation for dichloro 2-cyanoethyl phosphite?
The canonical SMILES for dichloro 2-cyanoethyl phosphite is N#CCCOP(OCl)OCl.
What is the InChIKey of dichloro 2-cyanoethyl phosphite?
The InChIKey is BKHYEBBJJGHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2NO3P/c4-8-10(9-5)7-3-1-2-6/h1,3H2.
What are the key properties of dichloro 2-cyanoethyl phosphite?
dichloro 2-cyanoethyl phosphite has a molecular weight of 203.95 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro 2-cyanoethyl phosphite is sourced from PubChem (CID 18325661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).