3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile

C15H22N4O2P2 — CID 167165667

IUPAC3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C15H22N4O2P2/c16-6-1-10-22(20,11-2-7-17)14-5-15-23(21,12-3-8-18)13-4-9-19/h1-5,10-15H2
InChIKeyBJJRSJBPPPAPNY-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.76
Rot. Bonds12

About 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile

3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile (PubChem CID 167165667) has the molecular formula C15H22N4O2P2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile
PubChem CID167165667
Molecular FormulaC15H22N4O2P2
Molecular Weight352.32 g/mol
Exact Mass352.12
IUPAC Name3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C15H22N4O2P2/c16-6-1-10-22(20,11-2-7-17)14-5-15-23(21,12-3-8-18)13-4-9-19/h1-5,10-15H2
InChIKeyBJJRSJBPPPAPNY-UHFFFAOYSA-N
XLogP3.76
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile
CID 167165668
4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
CID 167165595
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
2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid
CID 88837142
3-[prop-2-enyl(propyl)phosphoryl]propanenitrile
CID 164992982
2-cyanoethyl dimethyl phosphate
CID 20665266
henicosanedinitrile
CID 87345062
tris(2-cyanoethylamino) phosphate
CID 140969106
5-diethoxyphosphorylpentanenitrile
CID 54374059
sodium 2-cyanoethyl(ethoxy)phosphinate
CID 110190928
2-cyanoethyl diethyl phosphate
CID 54310763

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile?
The IUPAC name of 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile (CID 167165667) is 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile.
What is the SMILES notation for 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile?
The canonical SMILES for 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile is N#CCCP(=O)(CCC#N)CCCP(=O)(CCC#N)CCC#N.
What is the InChIKey of 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile?
The InChIKey is BJJRSJBPPPAPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2P2/c16-6-1-10-22(20,11-2-7-17)14-5-15-23(21,12-3-8-18)13-4-9-19/h1-5,10-15H2.
What are the key properties of 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile?
3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile has a molecular weight of 352.32 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile is sourced from PubChem (CID 167165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).