2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride

C8H7Cl2IO4 — CID 174964357

IUPAC2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1cccc(C(=O)O)c1I
InChIInChI=1S/C8H5IO4.2ClH/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;;/h1-3H,(H,10,11)(H,12,13);2*1H
InChIKeyIFAQZSNSUYEHGO-UHFFFAOYSA-N
MW364.95 g/mol
LogP2.53
Rot. Bonds2

About 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride

2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride (PubChem CID 174964357) has the molecular formula C8H7Cl2IO4 and a molecular weight of 364.95 g/mol. Its IUPAC name is 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
PubChem CID174964357
Molecular FormulaC8H7Cl2IO4
Molecular Weight364.95 g/mol
Exact Mass363.88
IUPAC Name2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1cccc(C(=O)O)c1I
InChIInChI=1S/C8H5IO4.2ClH/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;;/h1-3H,(H,10,11)(H,12,13);2*1H
InChIKeyIFAQZSNSUYEHGO-UHFFFAOYSA-N
XLogP2.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.95
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-iodobenzoic acid
CID 22266658
2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid
CID 169449836
3-formyl-2-iodobenzoic acid
CID 71422161
azane;phthalic acid;hydrochloride
CID 175440203
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
phosphoric acid;phthalic acid
CID 175071379
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-iodo-2-iodylbenzoic acid
CID 23356977
3-iodo-2-iodosylbenzoic acid
CID 23357360

Frequently Asked Questions

What is the IUPAC name of 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride?
The IUPAC name of 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride (CID 174964357) is 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride.
What is the SMILES notation for 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride?
The canonical SMILES for 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1cccc(C(=O)O)c1I.
What is the InChIKey of 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride?
The InChIKey is IFAQZSNSUYEHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IO4.2ClH/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;;/h1-3H,(H,10,11)(H,12,13);2*1H.
What are the key properties of 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride?
2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride has a molecular weight of 364.95 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride is sourced from PubChem (CID 174964357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).