[3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium

C11H19N2O6PV — CID 59085378

IUPAC[3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium
SMILES[3H]C1CC(OP(=O)(OCCC#N)OC(C)C)C(CON=[V])O1
InChIInChI=1S/C11H19N2O6P.V/c1-9(2)18-20(14,17-6-3-5-12)19-10-4-7-15-11(10)8-16-13;/h9-11H,3-4,6-8H2,1-2H3;/i7T;
InChIKeyJHCSFVLZNAKLEL-GSAKUAQZSA-N
MW359.21 g/mol
LogP2.29
Rot. Bonds10

About [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium

[3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium (PubChem CID 59085378) has the molecular formula C11H19N2O6PV and a molecular weight of 359.21 g/mol. Its IUPAC name is [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium.

Molecular Properties

Compound Name[3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium
PubChem CID59085378
Molecular FormulaC11H19N2O6PV
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name[3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium
SMILES[3H]C1CC(OP(=O)(OCCC#N)OC(C)C)C(CON=[V])O1
InChIInChI=1S/C11H19N2O6P.V/c1-9(2)18-20(14,17-6-3-5-12)19-10-4-7-15-11(10)8-16-13;/h9-11H,3-4,6-8H2,1-2H3;/i7T;
InChIKeyJHCSFVLZNAKLEL-GSAKUAQZSA-N
XLogP2.29
TPSA99.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
The IUPAC name of [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium (CID 59085378) is [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium.
What is the SMILES notation for [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
The canonical SMILES for [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium is [3H]C1CC(OP(=O)(OCCC#N)OC(C)C)C(CON=[V])O1.
What is the InChIKey of [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
The InChIKey is JHCSFVLZNAKLEL-GSAKUAQZSA-N. The full InChI is InChI=1S/C11H19N2O6P.V/c1-9(2)18-20(14,17-6-3-5-12)19-10-4-7-15-11(10)8-16-13;/h9-11H,3-4,6-8H2,1-2H3;/i7T;.
What are the key properties of [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
[3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium has a molecular weight of 359.21 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyanoethoxy(propan-2-yloxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium is sourced from PubChem (CID 59085378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).