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

C20H14BrIN4O3 — CID 135906626

IUPAC[3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESO=C(c1ccccc1O)n1nc(-c2ccc(O)cc2)n[n+]1-c1ccc(Br)cc1.[I-]
InChIInChI=1S/C20H13BrN4O3.HI/c21-14-7-9-15(10-8-14)24-22-19(13-5-11-16(26)12-6-13)23-25(24)20(28)17-3-1-2-4-18(17)27;/h1-12H,(H-,22,23,26,27,28);1H
InChIKeyJNYMUEDXBPTYJO-UHFFFAOYSA-N
MW565.17 g/mol
LogP0.09
Rot. Bonds3

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

[3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (PubChem CID 135906626) has the molecular formula C20H14BrIN4O3 and a molecular weight of 565.17 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
PubChem CID135906626
Molecular FormulaC20H14BrIN4O3
Molecular Weight565.17 g/mol
Exact Mass563.93
IUPAC Name[3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
SMILESO=C(c1ccccc1O)n1nc(-c2ccc(O)cc2)n[n+]1-c1ccc(Br)cc1.[I-]
InChIInChI=1S/C20H13BrN4O3.HI/c21-14-7-9-15(10-8-14)24-22-19(13-5-11-16(26)12-6-13)23-25(24)20(28)17-3-1-2-4-18(17)27;/h1-12H,(H-,22,23,26,27,28);1H
InChIKeyJNYMUEDXBPTYJO-UHFFFAOYSA-N
XLogP0.09
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.17
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The IUPAC name of [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (CID 135906626) is [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.
What is the SMILES notation for [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The canonical SMILES for [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is O=C(c1ccccc1O)n1nc(-c2ccc(O)cc2)n[n+]1-c1ccc(Br)cc1.[I-].
What is the InChIKey of [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
The InChIKey is JNYMUEDXBPTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O3.HI/c21-14-7-9-15(10-8-14)24-22-19(13-5-11-16(26)12-6-13)23-25(24)20(28)17-3-1-2-4-18(17)27;/h1-12H,(H-,22,23,26,27,28);1H.
What are the key properties of [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?
[3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide has a molecular weight of 565.17 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-(4-hydroxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is sourced from PubChem (CID 135906626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).