chloro 2-cyanoethyl hydrogen phosphite

C3H5ClNO3P — CID 22027239

IUPACchloro 2-cyanoethyl hydrogen phosphite
SMILESN#CCCOP(O)OCl
InChIInChI=1S/C3H5ClNO3P/c4-8-9(6)7-3-1-2-5/h6H,1,3H2
InChIKeyRUOQYUAUQZEKTP-UHFFFAOYSA-N
MW169.50 g/mol
LogP1.31
Rot. Bonds4

About chloro 2-cyanoethyl hydrogen phosphite

chloro 2-cyanoethyl hydrogen phosphite (PubChem CID 22027239) has the molecular formula C3H5ClNO3P and a molecular weight of 169.50 g/mol. Its IUPAC name is chloro 2-cyanoethyl hydrogen phosphite.

Molecular Properties

Compound Namechloro 2-cyanoethyl hydrogen phosphite
PubChem CID22027239
Molecular FormulaC3H5ClNO3P
Molecular Weight169.50 g/mol
Exact Mass168.97
IUPAC Namechloro 2-cyanoethyl hydrogen phosphite
SMILESN#CCCOP(O)OCl
InChIInChI=1S/C3H5ClNO3P/c4-8-9(6)7-3-1-2-5/h6H,1,3H2
InChIKeyRUOQYUAUQZEKTP-UHFFFAOYSA-N
XLogP1.31
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro 2-cyanoethyl hydrogen phosphite?
The IUPAC name of chloro 2-cyanoethyl hydrogen phosphite (CID 22027239) is chloro 2-cyanoethyl hydrogen phosphite.
What is the SMILES notation for chloro 2-cyanoethyl hydrogen phosphite?
The canonical SMILES for chloro 2-cyanoethyl hydrogen phosphite is N#CCCOP(O)OCl.
What is the InChIKey of chloro 2-cyanoethyl hydrogen phosphite?
The InChIKey is RUOQYUAUQZEKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClNO3P/c4-8-9(6)7-3-1-2-5/h6H,1,3H2.
What are the key properties of chloro 2-cyanoethyl hydrogen phosphite?
chloro 2-cyanoethyl hydrogen phosphite has a molecular weight of 169.50 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-cyanoethyl hydrogen phosphite is sourced from PubChem (CID 22027239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).