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

C12H16N4O2P2 — CID 167165584

IUPAC3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)P(=O)(CCC#N)CCC#N
InChIInChI=1S/C12H16N4O2P2/c13-5-1-9-19(17,10-2-6-14)20(18,11-3-7-15)12-4-8-16/h1-4,9-12H2
InChIKeyBLLJLVUDTUKTOU-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.28
Rot. Bonds9

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

3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile (PubChem CID 167165584) has the molecular formula C12H16N4O2P2 and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
PubChem CID167165584
Molecular FormulaC12H16N4O2P2
Molecular Weight310.23 g/mol
Exact Mass310.07
IUPAC Name3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
SMILESN#CCCP(=O)(CCC#N)P(=O)(CCC#N)CCC#N
InChIInChI=1S/C12H16N4O2P2/c13-5-1-9-19(17,10-2-6-14)20(18,11-3-7-15)12-4-8-16/h1-4,9-12H2
InChIKeyBLLJLVUDTUKTOU-UHFFFAOYSA-N
XLogP3.28
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile?
The IUPAC name of 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile (CID 167165584) is 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile.
What is the SMILES notation for 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile?
The canonical SMILES for 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile is N#CCCP(=O)(CCC#N)P(=O)(CCC#N)CCC#N.
What is the InChIKey of 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile?
The InChIKey is BLLJLVUDTUKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2P2/c13-5-1-9-19(17,10-2-6-14)20(18,11-3-7-15)12-4-8-16/h1-4,9-12H2.
What are the key properties of 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile?
3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile has a molecular weight of 310.23 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile is sourced from PubChem (CID 167165584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).