2-iodyl-3,5,6-trimethylbenzoic acid

C10H11IO4 — CID 23357914

IUPAC2-iodyl-3,5,6-trimethylbenzoic acid
SMILESCc1cc(C)c(I(=O)=O)c(C(=O)O)c1C
InChIInChI=1S/C10H11IO4/c1-5-4-6(2)9(11(14)15)8(7(5)3)10(12)13/h4H,1-3H3,(H,12,13)
InChIKeyMNRLCNLTCCCRBB-UHFFFAOYSA-N
MW322.10 g/mol
LogP2.68
Rot. Bonds2

About 2-iodyl-3,5,6-trimethylbenzoic acid

2-iodyl-3,5,6-trimethylbenzoic acid (PubChem CID 23357914) has the molecular formula C10H11IO4 and a molecular weight of 322.10 g/mol. Its IUPAC name is 2-iodyl-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name2-iodyl-3,5,6-trimethylbenzoic acid
PubChem CID23357914
Molecular FormulaC10H11IO4
Molecular Weight322.10 g/mol
Exact Mass321.97
IUPAC Name2-iodyl-3,5,6-trimethylbenzoic acid
SMILESCc1cc(C)c(I(=O)=O)c(C(=O)O)c1C
InChIInChI=1S/C10H11IO4/c1-5-4-6(2)9(11(14)15)8(7(5)3)10(12)13/h4H,1-3H3,(H,12,13)
InChIKeyMNRLCNLTCCCRBB-UHFFFAOYSA-N
XLogP2.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3,5,6-trimethylbenzoic acid
CID 23352517
2-(2-iodyl-3,5,6-trimethylphenyl)acetic acid
CID 23357374
3-hydroxy-2,4,6-trimethylbenzoic acid
CID 84657275
2-iodyl-3,5,6-trimethylbenzenesulfonic acid
CID 23357406
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
4,6-dihydroxy-2,5-dimethylbenzene-1,3-dicarboxylic acid
CID 90345911
cadmium(2+);bis(2,3,5,6-tetramethylbenzoate)
CID 22604739
3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82283322
3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
CID 82469980
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116918196

Frequently Asked Questions

What is the IUPAC name of 2-iodyl-3,5,6-trimethylbenzoic acid?
The IUPAC name of 2-iodyl-3,5,6-trimethylbenzoic acid (CID 23357914) is 2-iodyl-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 2-iodyl-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 2-iodyl-3,5,6-trimethylbenzoic acid is Cc1cc(C)c(I(=O)=O)c(C(=O)O)c1C.
What is the InChIKey of 2-iodyl-3,5,6-trimethylbenzoic acid?
The InChIKey is MNRLCNLTCCCRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4/c1-5-4-6(2)9(11(14)15)8(7(5)3)10(12)13/h4H,1-3H3,(H,12,13).
What are the key properties of 2-iodyl-3,5,6-trimethylbenzoic acid?
2-iodyl-3,5,6-trimethylbenzoic acid has a molecular weight of 322.10 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 23357914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).