[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide

C20H14BrIN4O2 — CID 24846463

IUPAC[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Br)cc1.[I-]
InChIInChI=1S/C20H13BrN4O2.HI/c21-15-10-12-16(13-11-15)24-22-19(14-6-2-1-3-7-14)23-25(24)20(27)17-8-4-5-9-18(17)26;/h1-13H;1H
InChIKeyKRMCHAPLCXEVST-UHFFFAOYSA-N
MW549.17 g/mol
LogP0.38
Rot. Bonds3

About [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide

[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (PubChem CID 24846463) has the molecular formula C20H14BrIN4O2 and a molecular weight of 549.17 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
PubChem CID24846463
Molecular FormulaC20H14BrIN4O2
Molecular Weight549.17 g/mol
Exact Mass547.93
IUPAC Name[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESO=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Br)cc1.[I-]
InChIInChI=1S/C20H13BrN4O2.HI/c21-15-10-12-16(13-11-15)24-22-19(14-6-2-1-3-7-14)23-25(24)20(27)17-8-4-5-9-18(17)26;/h1-13H;1H
InChIKeyKRMCHAPLCXEVST-UHFFFAOYSA-N
XLogP0.38
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.17
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The IUPAC name of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (CID 24846463) is [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.
What is the SMILES notation for [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The canonical SMILES for [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is O=C(c1ccccc1O)n1nc(-c2ccccc2)n[n+]1-c1ccc(Br)cc1.[I-].
What is the InChIKey of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The InChIKey is KRMCHAPLCXEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O2.HI/c21-15-10-12-16(13-11-15)24-22-19(14-6-2-1-3-7-14)23-25(24)20(27)17-8-4-5-9-18(17)26;/h1-13H;1H.
What are the key properties of [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
[3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide has a molecular weight of 549.17 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-phenyltetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is sourced from PubChem (CID 24846463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).