2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite

C17H30IN4O6P — CID 178082539

IUPAC2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite
SMILESCC(C)N(C(C)C)P(O)OCCC#N.CC(CCn1ccc(=O)[nH]c1=O)OOI
InChIInChI=1S/C9H19N2O2P.C8H11IN2O4/c1-8(2)11(9(3)4)14(12)13-7-5-6-10;1-6(14-15-9)2-4-11-5-3-7(12)10-8(11)13/h8-9,12H,5,7H2,1-4H3;3,5-6H,2,4H2,1H3,(H,10,12,13)
InChIKeyVZPBEEKDGZLTGZ-UHFFFAOYSA-N
MW544.33 g/mol
LogP2.87
Rot. Bonds11

About 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite

2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite (PubChem CID 178082539) has the molecular formula C17H30IN4O6P and a molecular weight of 544.33 g/mol. Its IUPAC name is 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite.

Molecular Properties

Compound Name2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite
PubChem CID178082539
Molecular FormulaC17H30IN4O6P
Molecular Weight544.33 g/mol
Exact Mass544.09
IUPAC Name2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite
SMILESCC(C)N(C(C)C)P(O)OCCC#N.CC(CCn1ccc(=O)[nH]c1=O)OOI
InChIInChI=1S/C9H19N2O2P.C8H11IN2O4/c1-8(2)11(9(3)4)14(12)13-7-5-6-10;1-6(14-15-9)2-4-11-5-3-7(12)10-8(11)13/h8-9,12H,5,7H2,1-4H3;3,5-6H,2,4H2,1H3,(H,10,12,13)
InChIKeyVZPBEEKDGZLTGZ-UHFFFAOYSA-N
XLogP2.87
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite?
The IUPAC name of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite (CID 178082539) is 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite.
What is the SMILES notation for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite?
The canonical SMILES for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite is CC(C)N(C(C)C)P(O)OCCC#N.CC(CCn1ccc(=O)[nH]c1=O)OOI.
What is the InChIKey of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite?
The InChIKey is VZPBEEKDGZLTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O2P.C8H11IN2O4/c1-8(2)11(9(3)4)14(12)13-7-5-6-10;1-6(14-15-9)2-4-11-5-3-7(12)10-8(11)13/h8-9,12H,5,7H2,1-4H3;3,5-6H,2,4H2,1H3,(H,10,12,13).
What are the key properties of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite?
2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite has a molecular weight of 544.33 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;4-(2,4-dioxopyrimidin-1-yl)butan-2-yloxy hypoiodite is sourced from PubChem (CID 178082539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).