2-iodoterephthalate

C8H3IO4-2 — CID 23436472

IUPAC2-iodoterephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])c(I)c1
InChIInChI=1S/C8H5IO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2
InChIKeyLUZKKRPROWYBLR-UHFFFAOYSA-L
MW290.01 g/mol
LogP-0.98
Rot. Bonds2

About 2-iodoterephthalate

2-iodoterephthalate (PubChem CID 23436472) has the molecular formula C8H3IO4-2 and a molecular weight of 290.01 g/mol. Its IUPAC name is 2-iodoterephthalate.

Molecular Properties

Compound Name2-iodoterephthalate
PubChem CID23436472
Molecular FormulaC8H3IO4-2
Molecular Weight290.01 g/mol
Exact Mass289.91
IUPAC Name2-iodoterephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])c(I)c1
InChIInChI=1S/C8H5IO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2
InChIKeyLUZKKRPROWYBLR-UHFFFAOYSA-L
XLogP-0.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.01
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;benzene-1,2,4-tricarboxylate
CID 19097982
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
benzene-1,2,4-tricarboxylate;tris(1H-pyrrol-1-ium)
CID 141107559
hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide
CID 154703048
4-(2,4-dicarboxylatophenyl)benzene-1,3-dicarboxylate;formaldehyde;tetrakis(rubidium(1+))
CID 90474756
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
tris(naphthalene-2,6-dicarboxylate);bis(ruthenium(3+))
CID 175019109
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
benzene-1,2,4-tricarboxylate;tris(1H-imidazol-1-ium)
CID 22034840
dipotassium;4-(4-fluorobenzoyl)benzene-1,3-dicarboxylate
CID 101195591

Frequently Asked Questions

What is the IUPAC name of 2-iodoterephthalate?
The IUPAC name of 2-iodoterephthalate (CID 23436472) is 2-iodoterephthalate.
What is the SMILES notation for 2-iodoterephthalate?
The canonical SMILES for 2-iodoterephthalate is O=C([O-])c1ccc(C(=O)[O-])c(I)c1.
What is the InChIKey of 2-iodoterephthalate?
The InChIKey is LUZKKRPROWYBLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H5IO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2.
What are the key properties of 2-iodoterephthalate?
2-iodoterephthalate has a molecular weight of 290.01 g/mol, XLogP of -0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoterephthalate is sourced from PubChem (CID 23436472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).