bis(1-cyanoethyl) hydrogen phosphate

C6H9N2O4P — CID 18006800

IUPACbis(1-cyanoethyl) hydrogen phosphate
SMILESCC(C#N)OP(=O)(O)OC(C)C#N
InChIInChI=1S/C6H9N2O4P/c1-5(3-7)11-13(9,10)12-6(2)4-8/h5-6H,1-2H3,(H,9,10)
InChIKeyCDXCNYVKSDYVGG-UHFFFAOYSA-N
MW204.12 g/mol
LogP0.94
Rot. Bonds4

About bis(1-cyanoethyl) hydrogen phosphate

bis(1-cyanoethyl) hydrogen phosphate (PubChem CID 18006800) has the molecular formula C6H9N2O4P and a molecular weight of 204.12 g/mol. Its IUPAC name is bis(1-cyanoethyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(1-cyanoethyl) hydrogen phosphate
PubChem CID18006800
Molecular FormulaC6H9N2O4P
Molecular Weight204.12 g/mol
Exact Mass204.03
IUPAC Namebis(1-cyanoethyl) hydrogen phosphate
SMILESCC(C#N)OP(=O)(O)OC(C)C#N
InChIInChI=1S/C6H9N2O4P/c1-5(3-7)11-13(9,10)12-6(2)4-8/h5-6H,1-2H3,(H,9,10)
InChIKeyCDXCNYVKSDYVGG-UHFFFAOYSA-N
XLogP0.94
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.12
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-cyanoethyl) hydrogen phosphate?
The IUPAC name of bis(1-cyanoethyl) hydrogen phosphate (CID 18006800) is bis(1-cyanoethyl) hydrogen phosphate.
What is the SMILES notation for bis(1-cyanoethyl) hydrogen phosphate?
The canonical SMILES for bis(1-cyanoethyl) hydrogen phosphate is CC(C#N)OP(=O)(O)OC(C)C#N.
What is the InChIKey of bis(1-cyanoethyl) hydrogen phosphate?
The InChIKey is CDXCNYVKSDYVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O4P/c1-5(3-7)11-13(9,10)12-6(2)4-8/h5-6H,1-2H3,(H,9,10).
What are the key properties of bis(1-cyanoethyl) hydrogen phosphate?
bis(1-cyanoethyl) hydrogen phosphate has a molecular weight of 204.12 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyanoethyl) hydrogen phosphate is sourced from PubChem (CID 18006800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).