3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid

C13H11IO4 — CID 23357807

IUPAC3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid
SMILESCc1cccc2cc(C(=O)O)c(I(=O)=O)c(C)c12
InChIInChI=1S/C13H11IO4/c1-7-4-3-5-9-6-10(13(15)16)12(14(17)18)8(2)11(7)9/h3-6H,1-2H3,(H,15,16)
InChIKeyTYYMEZORMVRADB-UHFFFAOYSA-N
MW358.13 g/mol
LogP3.52
Rot. Bonds2

About 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid

3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid (PubChem CID 23357807) has the molecular formula C13H11IO4 and a molecular weight of 358.13 g/mol. Its IUPAC name is 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid
PubChem CID23357807
Molecular FormulaC13H11IO4
Molecular Weight358.13 g/mol
Exact Mass357.97
IUPAC Name3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid
SMILESCc1cccc2cc(C(=O)O)c(I(=O)=O)c(C)c12
InChIInChI=1S/C13H11IO4/c1-7-4-3-5-9-6-10(13(15)16)12(14(17)18)8(2)11(7)9/h3-6H,1-2H3,(H,15,16)
InChIKeyTYYMEZORMVRADB-UHFFFAOYSA-N
XLogP3.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid
CID 130295389
1,8-dimethylnaphthalene-2-carboxylic acid
CID 115057529
3,4,5,6-tetramethylnaphthalene-2-carboxylic acid
CID 142668958
acetic acid;1,8-dimethylnaphthalen-2-ol
CID 71380004
7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 71430737
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
6-hydroxy-3,4,5-trimethylnaphthalene-2-carboxylic acid
CID 155685907
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
3-iodosyl-5-methylnaphthalene-2-carboxylic acid
CID 23357378
3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681

Frequently Asked Questions

What is the IUPAC name of 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid (CID 23357807) is 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid is Cc1cccc2cc(C(=O)O)c(I(=O)=O)c(C)c12.
What is the InChIKey of 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid?
The InChIKey is TYYMEZORMVRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO4/c1-7-4-3-5-9-6-10(13(15)16)12(14(17)18)8(2)11(7)9/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid?
3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid has a molecular weight of 358.13 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodyl-4,5-dimethylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 23357807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).