sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate

C14H8I2NNaO3 — CID 23714617

IUPACsodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate
SMILESO=C([O-])c1cccc(I)c1C(=O)Nc1ccc(I)cc1.[Na+]
InChIInChI=1S/C14H9I2NO3.Na/c15-8-4-6-9(7-5-8)17-13(18)12-10(14(19)20)2-1-3-11(12)16;/h1-7H,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyIVTUMPFMHPMFSP-UHFFFAOYSA-M
MW515.02 g/mol
LogP-0.48
Rot. Bonds3

About sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate

sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate (PubChem CID 23714617) has the molecular formula C14H8I2NNaO3 and a molecular weight of 515.02 g/mol. Its IUPAC name is sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namesodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate
PubChem CID23714617
Molecular FormulaC14H8I2NNaO3
Molecular Weight515.02 g/mol
Exact Mass514.85
IUPAC Namesodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate
SMILESO=C([O-])c1cccc(I)c1C(=O)Nc1ccc(I)cc1.[Na+]
InChIInChI=1S/C14H9I2NO3.Na/c15-8-4-6-9(7-5-8)17-13(18)12-10(14(19)20)2-1-3-11(12)16;/h1-7H,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyIVTUMPFMHPMFSP-UHFFFAOYSA-M
XLogP-0.48
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-(4-iodophenyl)benzamide
CID 3118704
1-N,2-N-bis(4-iodophenyl)benzene-1,2-dicarboxamide
CID 2852267
N-(4-iodophenyl)-2,6-dimethoxybenzamide
CID 1019212
N-(4-iodophenyl)naphthalene-1-carboxamide
CID 1019200
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate
CID 3588857
lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate
CID 69464715
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689
2-[(4-carboxylatophenyl)carbamoyl]benzoate
CID 6936041
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
CID 102258249
2-fluoro-N-(4-iodophenyl)-6-methoxybenzamide
CID 65432477
N-[4-(carbamoylamino)phenyl]-2-iodobenzamide
CID 33152104

Frequently Asked Questions

What is the IUPAC name of sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate?
The IUPAC name of sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate (CID 23714617) is sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate.
What is the SMILES notation for sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate?
The canonical SMILES for sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate is O=C([O-])c1cccc(I)c1C(=O)Nc1ccc(I)cc1.[Na+].
What is the InChIKey of sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate?
The InChIKey is IVTUMPFMHPMFSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9I2NO3.Na/c15-8-4-6-9(7-5-8)17-13(18)12-10(14(19)20)2-1-3-11(12)16;/h1-7H,(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate?
sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate has a molecular weight of 515.02 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate is sourced from PubChem (CID 23714617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).