[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite

C13H9FIN5O — CID 145305534

IUPAC[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite
SMILESCn1nnc(-c2ccc(-c3ccc(OI)cc3F)cn2)n1
InChIInChI=1S/C13H9FIN5O/c1-20-18-13(17-19-20)12-5-2-8(7-16-12)10-4-3-9(21-15)6-11(10)14/h2-7H,1H3
InChIKeyUELPBYAGJZPKPM-UHFFFAOYSA-N
MW397.15 g/mol
LogP2.81
Rot. Bonds3

About [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite

[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite (PubChem CID 145305534) has the molecular formula C13H9FIN5O and a molecular weight of 397.15 g/mol. Its IUPAC name is [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite.

Molecular Properties

Compound Name[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite
PubChem CID145305534
Molecular FormulaC13H9FIN5O
Molecular Weight397.15 g/mol
Exact Mass396.98
IUPAC Name[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite
SMILESCn1nnc(-c2ccc(-c3ccc(OI)cc3F)cn2)n1
InChIInChI=1S/C13H9FIN5O/c1-20-18-13(17-19-20)12-5-2-8(7-16-12)10-4-3-9(21-15)6-11(10)14/h2-7H,1H3
InChIKeyUELPBYAGJZPKPM-UHFFFAOYSA-N
XLogP2.81
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite?
The IUPAC name of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite (CID 145305534) is [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite.
What is the SMILES notation for [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite?
The canonical SMILES for [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite is Cn1nnc(-c2ccc(-c3ccc(OI)cc3F)cn2)n1.
What is the InChIKey of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite?
The InChIKey is UELPBYAGJZPKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FIN5O/c1-20-18-13(17-19-20)12-5-2-8(7-16-12)10-4-3-9(21-15)6-11(10)14/h2-7H,1H3.
What are the key properties of [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite?
[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite has a molecular weight of 397.15 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] hypoiodite is sourced from PubChem (CID 145305534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).