methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate

C11H6BrCl4IN2O4 — CID 164904607

IUPACmethyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(I)c(Br)c(Cl)c1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H6BrCl4IN2O4/c1-23-8(20)3-2-4(17)5(12)6(13)7(3)18-10(22)19-9(21)11(14,15)16/h2H,1H3,(H2,18,19,21,22)
InChIKeyPRWQTRWIVJVJMY-UHFFFAOYSA-N
MW578.80 g/mol
LogP4.51
Rot. Bonds2

About methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate

methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate (PubChem CID 164904607) has the molecular formula C11H6BrCl4IN2O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
PubChem CID164904607
Molecular FormulaC11H6BrCl4IN2O4
Molecular Weight578.80 g/mol
Exact Mass575.73
IUPAC Namemethyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(I)c(Br)c(Cl)c1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H6BrCl4IN2O4/c1-23-8(20)3-2-4(17)5(12)6(13)7(3)18-10(22)19-9(21)11(14,15)16/h2H,1H3,(H2,18,19,21,22)
InChIKeyPRWQTRWIVJVJMY-UHFFFAOYSA-N
XLogP4.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.80
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
CID 164904271
methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate
CID 166162617
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
CID 164903786
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 2-acetamido-4-chloro-5-iodobenzoate
CID 10689426
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 3-bromo-2-chloro-5-formylbenzoate
CID 171024239

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate (CID 164904607) is methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate is COC(=O)c1cc(I)c(Br)c(Cl)c1NC(=O)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
The InChIKey is PRWQTRWIVJVJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl4IN2O4/c1-23-8(20)3-2-4(17)5(12)6(13)7(3)18-10(22)19-9(21)11(14,15)16/h2H,1H3,(H2,18,19,21,22).
What are the key properties of methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate has a molecular weight of 578.80 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate is sourced from PubChem (CID 164904607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).