tris(2-cyanoethylamino) phosphate

C9H15N6O4P — CID 140969106

IUPACtris(2-cyanoethylamino) phosphate
SMILESN#CCCNOP(=O)(ONCCC#N)ONCCC#N
InChIInChI=1S/C9H15N6O4P/c10-4-1-7-13-17-20(16,18-14-8-2-5-11)19-15-9-3-6-12/h13-15H,1-3,7-9H2
InChIKeyNSHDNDRVJFASGC-UHFFFAOYSA-N
MW302.23 g/mol
LogP0.40
Rot. Bonds12

About tris(2-cyanoethylamino) phosphate

tris(2-cyanoethylamino) phosphate (PubChem CID 140969106) has the molecular formula C9H15N6O4P and a molecular weight of 302.23 g/mol. Its IUPAC name is tris(2-cyanoethylamino) phosphate.

Molecular Properties

Compound Nametris(2-cyanoethylamino) phosphate
PubChem CID140969106
Molecular FormulaC9H15N6O4P
Molecular Weight302.23 g/mol
Exact Mass302.09
IUPAC Nametris(2-cyanoethylamino) phosphate
SMILESN#CCCNOP(=O)(ONCCC#N)ONCCC#N
InChIInChI=1S/C9H15N6O4P/c10-4-1-7-13-17-20(16,18-14-8-2-5-11)19-15-9-3-6-12/h13-15H,1-3,7-9H2
InChIKeyNSHDNDRVJFASGC-UHFFFAOYSA-N
XLogP0.40
TPSA152.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyanoethylamino)propanenitrile
CID 160846337
3-[2-(2-cyanoethoxy)ethylamino]propanenitrile
CID 13446506
3-[bis(propan-2-ylamino)phosphorylamino]propanenitrile
CID 150895188
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-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165584
2-cyanoethyl dimethyl phosphate
CID 20665266
3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile
CID 143050437
3-(2,2-diethylhydrazinyl)propanenitrile
CID 172788770
4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
CID 167165595
2-cyanoethyl diethyl phosphate
CID 54310763
3-[[(E)-2-(2-cyanoethylamino)ethenyl]amino]propanenitrile
CID 21115448

Frequently Asked Questions

What is the IUPAC name of tris(2-cyanoethylamino) phosphate?
The IUPAC name of tris(2-cyanoethylamino) phosphate (CID 140969106) is tris(2-cyanoethylamino) phosphate.
What is the SMILES notation for tris(2-cyanoethylamino) phosphate?
The canonical SMILES for tris(2-cyanoethylamino) phosphate is N#CCCNOP(=O)(ONCCC#N)ONCCC#N.
What is the InChIKey of tris(2-cyanoethylamino) phosphate?
The InChIKey is NSHDNDRVJFASGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N6O4P/c10-4-1-7-13-17-20(16,18-14-8-2-5-11)19-15-9-3-6-12/h13-15H,1-3,7-9H2.
What are the key properties of tris(2-cyanoethylamino) phosphate?
tris(2-cyanoethylamino) phosphate has a molecular weight of 302.23 g/mol, XLogP of 0.40, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-cyanoethylamino) phosphate is sourced from PubChem (CID 140969106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).