2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate

C15H10IN2O4- — CID 6972064

IUPAC2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate
SMILESO=C(NNC(=O)c1ccccc1C(=O)[O-])c1cccc(I)c1
InChIInChI=1S/C15H11IN2O4/c16-10-5-3-4-9(8-10)13(19)17-18-14(20)11-6-1-2-7-12(11)15(21)22/h1-8H,(H,17,19)(H,18,20)(H,21,22)/p-1
InChIKeyBUTQKKHIENWCIK-UHFFFAOYSA-M
MW409.16 g/mol
LogP0.73
Rot. Bonds3

About 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate

2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate (PubChem CID 6972064) has the molecular formula C15H10IN2O4- and a molecular weight of 409.16 g/mol. Its IUPAC name is 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate
PubChem CID6972064
Molecular FormulaC15H10IN2O4-
Molecular Weight409.16 g/mol
Exact Mass408.97
IUPAC Name2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate
SMILESO=C(NNC(=O)c1ccccc1C(=O)[O-])c1cccc(I)c1
InChIInChI=1S/C15H11IN2O4/c16-10-5-3-4-9(8-10)13(19)17-18-14(20)11-6-1-2-7-12(11)15(21)22/h1-8H,(H,17,19)(H,18,20)(H,21,22)/p-1
InChIKeyBUTQKKHIENWCIK-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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Related Compounds

2-iodo-N'-(3-iodobenzoyl)benzohydrazide
CID 4236537
N'-(3-iodobenzoyl)-2-nitrobenzohydrazide
CID 3544369
2-[[(2-iodobenzoyl)amino]carbamoyl]benzoate
CID 3622064
3-iodo-N'-(4-phenylbenzoyl)benzohydrazide
CID 1035001
3-iodo-N'-(4-methylbenzoyl)benzohydrazide
CID 1127160
N'-(3-iodobenzoyl)pyridine-4-carbohydrazide
CID 3280219
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
N'-(3-iodobenzoyl)-3-methyl-1-benzofuran-2-carbohydrazide
CID 27685439
2-[(3-iodobenzoyl)amino]-N-propan-2-ylbenzamide
CID 34567999
N'-(3-iodobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 2715629
N'-[2-(3-hydroxyphenyl)acetyl]-3-iodobenzohydrazide
CID 149266850
3-carboxy-4-[(3-iodobenzoyl)amino]phenolate
CID 54693581

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate (CID 6972064) is 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate is O=C(NNC(=O)c1ccccc1C(=O)[O-])c1cccc(I)c1.
What is the InChIKey of 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate?
The InChIKey is BUTQKKHIENWCIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11IN2O4/c16-10-5-3-4-9(8-10)13(19)17-18-14(20)11-6-1-2-7-12(11)15(21)22/h1-8H,(H,17,19)(H,18,20)(H,21,22)/p-1.
What are the key properties of 2-[[(3-iodobenzoyl)amino]carbamoyl]benzoate?
2-[[(3-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-[[(3-iodobenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 6972064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).