2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide

C20H16ClIN4O3 — CID 129011853

IUPAC2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide
SMILESO=C1C=CCC=C1C1=[NH+]N(c2ccc(Cl)cc2)N(C(=O)c2ccccc2O)N1.[I-]
InChIInChI=1S/C20H15ClN4O3.HI/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27;/h2-12,27H,1H2,(H,22,23);1H
InChIKeyGBPBGLAMQGUQOC-UHFFFAOYSA-N
MW522.73 g/mol
LogP-1.72
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide

2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide (PubChem CID 129011853) has the molecular formula C20H16ClIN4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide
PubChem CID129011853
Molecular FormulaC20H16ClIN4O3
Molecular Weight522.73 g/mol
Exact Mass522.00
IUPAC Name2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide
SMILESO=C1C=CCC=C1C1=[NH+]N(c2ccc(Cl)cc2)N(C(=O)c2ccccc2O)N1.[I-]
InChIInChI=1S/C20H15ClN4O3.HI/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27;/h2-12,27H,1H2,(H,22,23);1H
InChIKeyGBPBGLAMQGUQOC-UHFFFAOYSA-N
XLogP-1.72
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide (CID 129011853) is 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide is O=C1C=CCC=C1C1=[NH+]N(c2ccc(Cl)cc2)N(C(=O)c2ccccc2O)N1.[I-].
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide?
The InChIKey is GBPBGLAMQGUQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3.HI/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27;/h2-12,27H,1H2,(H,22,23);1H.
What are the key properties of 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide?
2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide has a molecular weight of 522.73 g/mol, XLogP of -1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-4-ium-5-yl]cyclohexa-2,5-dien-1-one iodide is sourced from PubChem (CID 129011853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).