2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid

C12H11IO6 — CID 67126881

IUPAC2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid
SMILESO=C(O)Cc1ccc(I)c(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C12H11IO6/c13-9-2-1-6(3-10(14)15)7(4-11(16)17)8(9)5-12(18)19/h1-2H,3-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCFJMTQANJOCGIP-UHFFFAOYSA-N
MW378.12 g/mol
LogP1.17
Rot. Bonds6

About 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid

2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid (PubChem CID 67126881) has the molecular formula C12H11IO6 and a molecular weight of 378.12 g/mol. Its IUPAC name is 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid.

Molecular Properties

Compound Name2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid
PubChem CID67126881
Molecular FormulaC12H11IO6
Molecular Weight378.12 g/mol
Exact Mass377.96
IUPAC Name2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid
SMILESO=C(O)Cc1ccc(I)c(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C12H11IO6/c13-9-2-1-6(3-10(14)15)7(4-11(16)17)8(9)5-12(18)19/h1-2H,3-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCFJMTQANJOCGIP-UHFFFAOYSA-N
XLogP1.17
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.12
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(carboxymethyl)-3-iodophenyl]acetic acid;hydroiodide
CID 172684004
2-(6-bromo-2-fluoro-3-iodophenyl)acetic acid
CID 131621169
2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid
CID 171001427
2-(4-iodo-2-methoxy-3-pyridinyl)acetic acid
CID 166790016
2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
CID 131265388
2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998285
2-(2-ethyl-4-iodophenyl)acetic acid
CID 91883775
2-(2-amino-3-iodophenyl)acetic acid
CID 91873765
2-(4-chloro-2-iodo-6-methylphenyl)acetic acid
CID 86229802
2-(2-iodo-1H-indol-3-yl)acetic acid
CID 22642492
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
CID 172781038
CID 172781038

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid?
The IUPAC name of 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid (CID 67126881) is 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid.
What is the SMILES notation for 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid?
The canonical SMILES for 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid is O=C(O)Cc1ccc(I)c(CC(=O)O)c1CC(=O)O.
What is the InChIKey of 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid?
The InChIKey is CFJMTQANJOCGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO6/c13-9-2-1-6(3-10(14)15)7(4-11(16)17)8(9)5-12(18)19/h1-2H,3-5H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid?
2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid has a molecular weight of 378.12 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid is sourced from PubChem (CID 67126881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).