5-iodo-2-(oxaloamino)benzoic acid

C9H6INO5 — CID 1829

IUPAC5-iodo-2-(oxaloamino)benzoic acid
SMILESO=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKeySHSWHSQPJKMCPN-UHFFFAOYSA-N
MW335.05 g/mol
LogP1.01
Rot. Bonds2

About 5-iodo-2-(oxaloamino)benzoic acid

5-iodo-2-(oxaloamino)benzoic acid (PubChem CID 1829) has the molecular formula C9H6INO5 and a molecular weight of 335.05 g/mol. Its IUPAC name is 5-iodo-2-(oxaloamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(oxaloamino)benzoic acid
PubChem CID1829
Molecular FormulaC9H6INO5
Molecular Weight335.05 g/mol
Exact Mass334.93
IUPAC Name5-iodo-2-(oxaloamino)benzoic acid
SMILESO=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKeySHSWHSQPJKMCPN-UHFFFAOYSA-N
XLogP1.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.05
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Phenylanthranilic Acid
CID 4386
N-acetylanthranilic acid
CID 6971
N-Methylanthranilic acid
CID 67069
Methyl n-acetylanthranilate
CID 17623
Formylanthranilic acid
CID 101399
N-(2-carboxyphenyl)glycine
CID 69161
N-Benzoylanthranilate
CID 5091716
Diphenylamine-2,2'-dicarboxylic acid
CID 11371
2-(Benzoylamino)benzoic acid
CID 68482
Benzoic acid, 2-amino-5-iodo-
CID 72911
2-((3-Carboxyphenyl)amino)benzoic acid
CID 97298
2-(2-Carboxyacetamido)benzoic acid
CID 439922

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(oxaloamino)benzoic acid?
The IUPAC name of 5-iodo-2-(oxaloamino)benzoic acid (CID 1829) is 5-iodo-2-(oxaloamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(oxaloamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(oxaloamino)benzoic acid is O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-(oxaloamino)benzoic acid?
The InChIKey is SHSWHSQPJKMCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 5-iodo-2-(oxaloamino)benzoic acid?
5-iodo-2-(oxaloamino)benzoic acid has a molecular weight of 335.05 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(oxaloamino)benzoic acid is sourced from PubChem (CID 1829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).