3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid

C13H10INO4 — CID 113352902

IUPAC3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(I)cc(C(=O)O)c2)o1
InChIInChI=1S/C13H10INO4/c1-7-2-3-11(19-7)12(16)15-10-5-8(13(17)18)4-9(14)6-10/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyMMZNENIGLJOACM-UHFFFAOYSA-N
MW371.13 g/mol
LogP3.14
Rot. Bonds3

About 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid

3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid (PubChem CID 113352902) has the molecular formula C13H10INO4 and a molecular weight of 371.13 g/mol. Its IUPAC name is 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid
PubChem CID113352902
Molecular FormulaC13H10INO4
Molecular Weight371.13 g/mol
Exact Mass370.97
IUPAC Name3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(I)cc(C(=O)O)c2)o1
InChIInChI=1S/C13H10INO4/c1-7-2-3-11(19-7)12(16)15-10-5-8(13(17)18)4-9(14)6-10/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyMMZNENIGLJOACM-UHFFFAOYSA-N
XLogP3.14
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 82831071
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493
2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 103791548
3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 112750032
N-(3,4-dimethylphenyl)-5-methylfuran-2-carboxamide
CID 844275
5-fluoro-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 28779501
3,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 63112090
5-methyl-N-pyridin-4-ylfuran-2-carboxamide
CID 897103
5-methyl-N-[4-(methylcarbamoylamino)phenyl]furan-2-carboxamide
CID 52555638
N-[4-(dimethylcarbamoyl)phenyl]-5-methylfuran-2-carboxamide
CID 17394257
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050
2-methyl-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 60748960

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid (CID 113352902) is 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(I)cc(C(=O)O)c2)o1.
What is the InChIKey of 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The InChIKey is MMZNENIGLJOACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO4/c1-7-2-3-11(19-7)12(16)15-10-5-8(13(17)18)4-9(14)6-10/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid has a molecular weight of 371.13 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 113352902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).