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Iobenzamic acid

C16H13I3N2O3 — CID 18377

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid
SMILESNc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I
InChIInChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)
InChIKeyFJYJNLIEGUTPIJ-UHFFFAOYSA-N
MW662.00 g/mol
LogP4.20
Rot. Bonds5

About Iobenzamic acid

Iobenzamic acid (PubChem CID 18377) has the molecular formula C16H13I3N2O3 and a molecular weight of 662.00 g/mol. Its IUPAC name is 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid.

Molecular Properties

Compound NameIobenzamic acid
PubChem CID18377
Molecular FormulaC16H13I3N2O3
Molecular Weight662.00 g/mol
Exact Mass661.81
IUPAC Name3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid
SMILESNc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I
InChIInChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)
InChIKeyFJYJNLIEGUTPIJ-UHFFFAOYSA-N
XLogP4.20
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.00
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(dimethylamino)benzamide
CID 2567270
3-(2-Oxo-pyrrolidin-1-yl)-N-phenyl-benzamide
CID 648738
N-[3-(1-pyrrolidinylcarbonyl)phenyl]benzamide
CID 888971
5-Amino-2-(2-carboxyethyl)isoquinolin-1-one
CID 52936778
2-(N,1-diphenylformamido)acetic acid
CID 11021467
3-amino-N-methyl-N-phenylbenzamide
CID 759413
(E)-3-phenyl-N-[3-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 26168361
3-[[3-[[4-(Aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid
CID 10449983

Frequently Asked Questions

What is the IUPAC name of Iobenzamic acid?
The IUPAC name of Iobenzamic acid (CID 18377) is 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid.
What is the SMILES notation for Iobenzamic acid?
The canonical SMILES for Iobenzamic acid is Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I.
What is the InChIKey of Iobenzamic acid?
The InChIKey is FJYJNLIEGUTPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23).
What are the key properties of Iobenzamic acid?
Iobenzamic acid has a molecular weight of 662.00 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Iobenzamic acid is sourced from PubChem (CID 18377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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