[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite

C18H13IN4O4 — CID 177055158

IUPAC[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite
SMILESCn1cc(-c2nc3cc(OCc4ccc(OI)cn4)ccc3o2)ncc1=O
InChIInChI=1S/C18H13IN4O4/c1-23-9-15(21-8-17(23)24)18-22-14-6-12(4-5-16(14)26-18)25-10-11-2-3-13(27-19)7-20-11/h2-9H,10H2,1H3
InChIKeyIJTHMHAZAAAMHS-UHFFFAOYSA-N
MW476.23 g/mol
LogP3.29
Rot. Bonds5

About [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite

[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite (PubChem CID 177055158) has the molecular formula C18H13IN4O4 and a molecular weight of 476.23 g/mol. Its IUPAC name is [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite.

Molecular Properties

Compound Name[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite
PubChem CID177055158
Molecular FormulaC18H13IN4O4
Molecular Weight476.23 g/mol
Exact Mass476.00
IUPAC Name[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite
SMILESCn1cc(-c2nc3cc(OCc4ccc(OI)cn4)ccc3o2)ncc1=O
InChIInChI=1S/C18H13IN4O4/c1-23-9-15(21-8-17(23)24)18-22-14-6-12(4-5-16(14)26-18)25-10-11-2-3-13(27-19)7-20-11/h2-9H,10H2,1H3
InChIKeyIJTHMHAZAAAMHS-UHFFFAOYSA-N
XLogP3.29
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite?
The IUPAC name of [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite (CID 177055158) is [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite.
What is the SMILES notation for [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite?
The canonical SMILES for [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite is Cn1cc(-c2nc3cc(OCc4ccc(OI)cn4)ccc3o2)ncc1=O.
What is the InChIKey of [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite?
The InChIKey is IJTHMHAZAAAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN4O4/c1-23-9-15(21-8-17(23)24)18-22-14-6-12(4-5-16(14)26-18)25-10-11-2-3-13(27-19)7-20-11/h2-9H,10H2,1H3.
What are the key properties of [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite?
[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite has a molecular weight of 476.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite is sourced from PubChem (CID 177055158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).