(2-carboxy-3-methylphenyl)-phenyliodanium

C14H12IO2+ — CID 13399378

IUPAC(2-carboxy-3-methylphenyl)-phenyliodanium
SMILESCc1cccc([I+]c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H11IO2/c1-10-6-5-9-12(13(10)14(16)17)15-11-7-3-2-4-8-11/h2-9H,1H3/p+1
InChIKeyUEXCKXIGMRYTJL-UHFFFAOYSA-O
MW339.15 g/mol
LogP-0.18
Rot. Bonds3

About (2-carboxy-3-methylphenyl)-phenyliodanium

(2-carboxy-3-methylphenyl)-phenyliodanium (PubChem CID 13399378) has the molecular formula C14H12IO2+ and a molecular weight of 339.15 g/mol. Its IUPAC name is (2-carboxy-3-methylphenyl)-phenyliodanium.

Molecular Properties

Compound Name(2-carboxy-3-methylphenyl)-phenyliodanium
PubChem CID13399378
Molecular FormulaC14H12IO2+
Molecular Weight339.15 g/mol
Exact Mass338.99
IUPAC Name(2-carboxy-3-methylphenyl)-phenyliodanium
SMILESCc1cccc([I+]c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H11IO2/c1-10-6-5-9-12(13(10)14(16)17)15-11-7-3-2-4-8-11/h2-9H,1H3/p+1
InChIKeyUEXCKXIGMRYTJL-UHFFFAOYSA-O
XLogP-0.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dicarboxy-4-phenyliodoniophenyl)-phenyliodanium
CID 101207656
2-fluoro-6-methylbenzoic acid
CID 13478132
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728
2-methyl-6-(1-phenylethyl)benzoic acid
CID 172685979
2-acetamido-6-methylbenzoic acid
CID 2801400
2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid
CID 161062833
2-acetyl-3-methylbenzoic acid
CID 23423450
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2,6-dimethylbenzoyl iodide
CID 87941795
2,6-dimethylbenzoyl fluoride
CID 23235034
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-3-methylphenyl)-phenyliodanium?
The IUPAC name of (2-carboxy-3-methylphenyl)-phenyliodanium (CID 13399378) is (2-carboxy-3-methylphenyl)-phenyliodanium.
What is the SMILES notation for (2-carboxy-3-methylphenyl)-phenyliodanium?
The canonical SMILES for (2-carboxy-3-methylphenyl)-phenyliodanium is Cc1cccc([I+]c2ccccc2)c1C(=O)O.
What is the InChIKey of (2-carboxy-3-methylphenyl)-phenyliodanium?
The InChIKey is UEXCKXIGMRYTJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11IO2/c1-10-6-5-9-12(13(10)14(16)17)15-11-7-3-2-4-8-11/h2-9H,1H3/p+1.
What are the key properties of (2-carboxy-3-methylphenyl)-phenyliodanium?
(2-carboxy-3-methylphenyl)-phenyliodanium has a molecular weight of 339.15 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-3-methylphenyl)-phenyliodanium is sourced from PubChem (CID 13399378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).