3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid

C7H7IO2 — CID 142738066

IUPAC3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid
SMILESCC1=C(C(=O)O)C=CI=C1
InChIInChI=1S/C7H7IO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyDGJYAODQCNPLGF-UHFFFAOYSA-N
MW250.03 g/mol
LogP1.69
Rot. Bonds1

About 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid

3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid (PubChem CID 142738066) has the molecular formula C7H7IO2 and a molecular weight of 250.03 g/mol. Its IUPAC name is 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid
PubChem CID142738066
Molecular FormulaC7H7IO2
Molecular Weight250.03 g/mol
Exact Mass249.95
IUPAC Name3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid
SMILESCC1=C(C(=O)O)C=CI=C1
InChIInChI=1S/C7H7IO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyDGJYAODQCNPLGF-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.03
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid?
The IUPAC name of 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid (CID 142738066) is 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid?
The canonical SMILES for 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid is CC1=C(C(=O)O)C=CI=C1.
What is the InChIKey of 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid?
The InChIKey is DGJYAODQCNPLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10).
What are the key properties of 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid?
3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid has a molecular weight of 250.03 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid is sourced from PubChem (CID 142738066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).