2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid

C11H15N2O5P — CID 88837142

IUPAC2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid
SMILESN#CCCP(=O)(CCC#N)CCC(C(=O)O)C(=O)O
InChIInChI=1S/C11H15N2O5P/c12-4-1-6-19(18,7-2-5-13)8-3-9(10(14)15)11(16)17/h9H,1-3,6-8H2,(H,14,15)(H,16,17)
InChIKeyCUXAHMSVPLMFDR-UHFFFAOYSA-N
MW286.22 g/mol
LogP1.35
Rot. Bonds9

About 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid

2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid (PubChem CID 88837142) has the molecular formula C11H15N2O5P and a molecular weight of 286.22 g/mol. Its IUPAC name is 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid
PubChem CID88837142
Molecular FormulaC11H15N2O5P
Molecular Weight286.22 g/mol
Exact Mass286.07
IUPAC Name2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid
SMILESN#CCCP(=O)(CCC#N)CCC(C(=O)O)C(=O)O
InChIInChI=1S/C11H15N2O5P/c12-4-1-6-19(18,7-2-5-13)8-3-9(10(14)15)11(16)17/h9H,1-3,6-8H2,(H,14,15)(H,16,17)
InChIKeyCUXAHMSVPLMFDR-UHFFFAOYSA-N
XLogP1.35
TPSA139.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
CID 167165595
3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165667
3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile
CID 167165668
3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile
CID 164992986
3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165584
(2S)-5-cyano-2-hydroxypentanoic acid
CID 55303670
3-[prop-2-enyl(propyl)phosphoryl]propanenitrile
CID 164992982
3-[2-cyanoethyl-[hydroxy(phenyl)methyl]phosphoryl]propanenitrile
CID 23280679
3-aminopropanenitrile;(2S)-2-aminopropanoic acid
CID 175327716
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019
(2S)-2-(2-cyanoethylamino)propanoic acid
CID 54110515
4-bromobutanenitrile;prop-2-enoic acid
CID 175406699

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid?
The IUPAC name of 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid (CID 88837142) is 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid.
What is the SMILES notation for 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid?
The canonical SMILES for 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid is N#CCCP(=O)(CCC#N)CCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid?
The InChIKey is CUXAHMSVPLMFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O5P/c12-4-1-6-19(18,7-2-5-13)8-3-9(10(14)15)11(16)17/h9H,1-3,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid?
2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid has a molecular weight of 286.22 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid is sourced from PubChem (CID 88837142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).