bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate

C11H17N2O5P — CID 10541334

IUPACbis(2-cyanoethyl) oxolan-2-ylmethyl phosphate
SMILESN#CCCOP(=O)(OCCC#N)OCC1CCCO1
InChIInChI=1S/C11H17N2O5P/c12-5-2-8-16-19(14,17-9-3-6-13)18-10-11-4-1-7-15-11/h11H,1-4,7-10H2
InChIKeyPYKSGPAZQQGDPM-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.15
Rot. Bonds9

About bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate

bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate (PubChem CID 10541334) has the molecular formula C11H17N2O5P and a molecular weight of 288.24 g/mol. Its IUPAC name is bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate.

Molecular Properties

Compound Namebis(2-cyanoethyl) oxolan-2-ylmethyl phosphate
PubChem CID10541334
Molecular FormulaC11H17N2O5P
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Namebis(2-cyanoethyl) oxolan-2-ylmethyl phosphate
SMILESN#CCCOP(=O)(OCCC#N)OCC1CCCO1
InChIInChI=1S/C11H17N2O5P/c12-5-2-8-16-19(14,17-9-3-6-13)18-10-11-4-1-7-15-11/h11H,1-4,7-10H2
InChIKeyPYKSGPAZQQGDPM-UHFFFAOYSA-N
XLogP2.15
TPSA101.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate?
The IUPAC name of bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate (CID 10541334) is bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate.
What is the SMILES notation for bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate?
The canonical SMILES for bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate is N#CCCOP(=O)(OCCC#N)OCC1CCCO1.
What is the InChIKey of bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate?
The InChIKey is PYKSGPAZQQGDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O5P/c12-5-2-8-16-19(14,17-9-3-6-13)18-10-11-4-1-7-15-11/h11H,1-4,7-10H2.
What are the key properties of bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate?
bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate has a molecular weight of 288.24 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoethyl) oxolan-2-ylmethyl phosphate is sourced from PubChem (CID 10541334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).