2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate

C15H10IN2O4- — CID 3622064

IUPAC2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate
SMILESO=C(NNC(=O)c1ccccc1C(=O)[O-])c1ccccc1I
InChIInChI=1S/C15H11IN2O4/c16-12-8-4-3-7-11(12)14(20)18-17-13(19)9-5-1-2-6-10(9)15(21)22/h1-8H,(H,17,19)(H,18,20)(H,21,22)/p-1
InChIKeyJXTWRBLCCCDJIV-UHFFFAOYSA-M
MW409.16 g/mol
LogP0.73
Rot. Bonds3

About 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate

2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate (PubChem CID 3622064) has the molecular formula C15H10IN2O4- and a molecular weight of 409.16 g/mol. Its IUPAC name is 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate
PubChem CID3622064
Molecular FormulaC15H10IN2O4-
Molecular Weight409.16 g/mol
Exact Mass408.97
IUPAC Name2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate
SMILESO=C(NNC(=O)c1ccccc1C(=O)[O-])c1ccccc1I
InChIInChI=1S/C15H11IN2O4/c16-12-8-4-3-7-11(12)14(20)18-17-13(19)9-5-1-2-6-10(9)15(21)22/h1-8H,(H,17,19)(H,18,20)(H,21,22)/p-1
InChIKeyJXTWRBLCCCDJIV-UHFFFAOYSA-M
XLogP0.73
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate (CID 3622064) is 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate is O=C(NNC(=O)c1ccccc1C(=O)[O-])c1ccccc1I.
What is the InChIKey of 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate?
The InChIKey is JXTWRBLCCCDJIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11IN2O4/c16-12-8-4-3-7-11(12)14(20)18-17-13(19)9-5-1-2-6-10(9)15(21)22/h1-8H,(H,17,19)(H,18,20)(H,21,22)/p-1.
What are the key properties of 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate?
2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate has a molecular weight of 409.16 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 3622064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).