3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid

C12H9IN2O4 — CID 112750032

IUPAC3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
SMILESCc1oncc1C(=O)Nc1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C12H9IN2O4/c1-6-10(5-14-19-6)11(16)15-9-3-7(12(17)18)2-8(13)4-9/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeySQAIFZHCELIREV-UHFFFAOYSA-N
MW372.12 g/mol
LogP2.54
Rot. Bonds3

About 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid

3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid (PubChem CID 112750032) has the molecular formula C12H9IN2O4 and a molecular weight of 372.12 g/mol. Its IUPAC name is 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
PubChem CID112750032
Molecular FormulaC12H9IN2O4
Molecular Weight372.12 g/mol
Exact Mass371.96
IUPAC Name3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
SMILESCc1oncc1C(=O)Nc1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C12H9IN2O4/c1-6-10(5-14-19-6)11(16)15-9-3-7(12(17)18)2-8(13)4-9/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeySQAIFZHCELIREV-UHFFFAOYSA-N
XLogP2.54
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.12
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 850525
2-chloro-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 19439718
3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 113352902
N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 19439747
ethane;5-methyl-N-phenyl-1,2-oxazole-4-carboxamide;propane
CID 91575161
5-(113C)methyl-N-[4-(trifluoromethyl)phenyl]-(4,5-13C2)1,2-oxazole-4-carboxamide
CID 10869480
5-methyl-N-[4-(2-methylbutan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 19871639
N-(2,4-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71393848
N-(3-chloro-4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 64788102
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682635
5-methyl-N-(2-methylphenyl)-1,2-oxazole-4-carboxamide
CID 850304
N-[4-[(2-aminoacetyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 15871088

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid (CID 112750032) is 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid is Cc1oncc1C(=O)Nc1cc(I)cc(C(=O)O)c1.
What is the InChIKey of 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
The InChIKey is SQAIFZHCELIREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O4/c1-6-10(5-14-19-6)11(16)15-9-3-7(12(17)18)2-8(13)4-9/h2-5H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid has a molecular weight of 372.12 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 112750032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).