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

C9H15N2O6PV — CID 59879145

IUPAC[3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium
SMILES[3H]C1CC(OP(=O)(OC)OCCC#N)C(CON=[V])O1
InChIInChI=1S/C9H15N2O6P.V/c1-13-18(12,16-5-2-4-10)17-8-3-6-14-9(8)7-15-11;/h8-9H,2-3,5-7H2,1H3;/i6T;
InChIKeyJERBVKXVNDLCTM-IZNLTOPRSA-N
MW331.15 g/mol
LogP1.51
Rot. Bonds9

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

[3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium (PubChem CID 59879145) has the molecular formula C9H15N2O6PV and a molecular weight of 331.15 g/mol. Its IUPAC name is [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium.

Molecular Properties

Compound Name[3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium
PubChem CID59879145
Molecular FormulaC9H15N2O6PV
Molecular Weight331.15 g/mol
Exact Mass331.02
IUPAC Name[3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium
SMILES[3H]C1CC(OP(=O)(OC)OCCC#N)C(CON=[V])O1
InChIInChI=1S/C9H15N2O6P.V/c1-13-18(12,16-5-2-4-10)17-8-3-6-14-9(8)7-15-11;/h8-9H,2-3,5-7H2,1H3;/i6T;
InChIKeyJERBVKXVNDLCTM-IZNLTOPRSA-N
XLogP1.51
TPSA99.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 51.51
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(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
The IUPAC name of [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium (CID 59879145) is [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium.
What is the SMILES notation for [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
The canonical SMILES for [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium is [3H]C1CC(OP(=O)(OC)OCCC#N)C(CON=[V])O1.
What is the InChIKey of [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
The InChIKey is JERBVKXVNDLCTM-IZNLTOPRSA-N. The full InChI is InChI=1S/C9H15N2O6P.V/c1-13-18(12,16-5-2-4-10)17-8-3-6-14-9(8)7-15-11;/h8-9H,2-3,5-7H2,1H3;/i6T;.
What are the key properties of [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium?
[3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium has a molecular weight of 331.15 g/mol, XLogP of 1.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyanoethoxy(methoxy)phosphoryl]oxy-5-tritiooxolan-2-yl]methoxyiminovanadium is sourced from PubChem (CID 59879145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).