bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate

C12H17N2O8P — CID 88549202

IUPACbis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate
SMILESCCOP(=O)(OCC)OC(CC(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C12H17N2O8P/c1-3-20-23(17,21-4-2)22-10(12(16)19-8-6-14)9-11(15)18-7-5-13/h10H,3-4,7-9H2,1-2H3
InChIKeyJMMSSOZMMSAYFJ-UHFFFAOYSA-N
MW348.25 g/mol
LogP1.08
Rot. Bonds11

About bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate

bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate (PubChem CID 88549202) has the molecular formula C12H17N2O8P and a molecular weight of 348.25 g/mol. Its IUPAC name is bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate.

Molecular Properties

Compound Namebis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate
PubChem CID88549202
Molecular FormulaC12H17N2O8P
Molecular Weight348.25 g/mol
Exact Mass348.07
IUPAC Namebis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate
SMILESCCOP(=O)(OCC)OC(CC(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C12H17N2O8P/c1-3-20-23(17,21-4-2)22-10(12(16)19-8-6-14)9-11(15)18-7-5-13/h10H,3-4,7-9H2,1-2H3
InChIKeyJMMSSOZMMSAYFJ-UHFFFAOYSA-N
XLogP1.08
TPSA144.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550846
bis(2-methoxyethyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550141
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate
CID 88550121
cyanomethyl 2-propylpentanoate
CID 140799201
bis(cyanomethyl) 2-(2-oxopropyl)propanedioate
CID 130219861
benzyl 2-diethoxyphosphoryloxypent-4-enoate
CID 102108572
2-diethoxyphosphoryloxyundecanoic acid
CID 140606222
cyanomethyl 2-cyanopropanoate
CID 162130339
bis(cyanomethyl) 2-propan-2-ylpropanedioate
CID 130220065
2-methylpropanamide;triethyl phosphate
CID 155316510
[diethoxyphosphoryloxy(fluoro)methyl] diethyl phosphate
CID 172720622

Frequently Asked Questions

What is the IUPAC name of bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate?
The IUPAC name of bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate (CID 88549202) is bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate.
What is the SMILES notation for bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate?
The canonical SMILES for bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate is CCOP(=O)(OCC)OC(CC(=O)OCC#N)C(=O)OCC#N.
What is the InChIKey of bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate?
The InChIKey is JMMSSOZMMSAYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O8P/c1-3-20-23(17,21-4-2)22-10(12(16)19-8-6-14)9-11(15)18-7-5-13/h10H,3-4,7-9H2,1-2H3.
What are the key properties of bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate?
bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate has a molecular weight of 348.25 g/mol, XLogP of 1.08, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate is sourced from PubChem (CID 88549202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).