2-cyanoethyl ethyl hydrogen phosphate

C5H10NO4P — CID 12982306

IUPAC2-cyanoethyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCCC#N
InChIInChI=1S/C5H10NO4P/c1-2-9-11(7,8)10-5-3-4-6/h2-3,5H2,1H3,(H,7,8)
InChIKeyBXPBFVIMWFFTBX-UHFFFAOYSA-N
MW179.11 g/mol
LogP1.05
Rot. Bonds5

About 2-cyanoethyl ethyl hydrogen phosphate

2-cyanoethyl ethyl hydrogen phosphate (PubChem CID 12982306) has the molecular formula C5H10NO4P and a molecular weight of 179.11 g/mol. Its IUPAC name is 2-cyanoethyl ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-cyanoethyl ethyl hydrogen phosphate
PubChem CID12982306
Molecular FormulaC5H10NO4P
Molecular Weight179.11 g/mol
Exact Mass179.03
IUPAC Name2-cyanoethyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCCC#N
InChIInChI=1S/C5H10NO4P/c1-2-9-11(7,8)10-5-3-4-6/h2-3,5H2,1H3,(H,7,8)
InChIKeyBXPBFVIMWFFTBX-UHFFFAOYSA-N
XLogP1.05
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.11
LogP ≤ 51.05
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 2-cyanoethyl ethyl hydrogen phosphate?
The IUPAC name of 2-cyanoethyl ethyl hydrogen phosphate (CID 12982306) is 2-cyanoethyl ethyl hydrogen phosphate.
What is the SMILES notation for 2-cyanoethyl ethyl hydrogen phosphate?
The canonical SMILES for 2-cyanoethyl ethyl hydrogen phosphate is CCOP(=O)(O)OCCC#N.
What is the InChIKey of 2-cyanoethyl ethyl hydrogen phosphate?
The InChIKey is BXPBFVIMWFFTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO4P/c1-2-9-11(7,8)10-5-3-4-6/h2-3,5H2,1H3,(H,7,8).
What are the key properties of 2-cyanoethyl ethyl hydrogen phosphate?
2-cyanoethyl ethyl hydrogen phosphate has a molecular weight of 179.11 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl ethyl hydrogen phosphate is sourced from PubChem (CID 12982306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).