methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate

C9H7BrINO3 — CID 130499995

IUPACmethyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C9H7BrINO3/c1-15-9(14)8(13)12-5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H,12,13)
InChIKeyJLGFVFJRIZEZGX-UHFFFAOYSA-N
MW383.97 g/mol
LogP2.17
Rot. Bonds1

About methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate

methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate (PubChem CID 130499995) has the molecular formula C9H7BrINO3 and a molecular weight of 383.97 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
PubChem CID130499995
Molecular FormulaC9H7BrINO3
Molecular Weight383.97 g/mol
Exact Mass382.87
IUPAC Namemethyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C9H7BrINO3/c1-15-9(14)8(13)12-5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H,12,13)
InChIKeyJLGFVFJRIZEZGX-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate
CID 159616261
methyl 2-[(6-bromonaphthalen-2-yl)amino]-2-oxoacetate
CID 112617488
2-bromo-N-(3-bromo-4-iodophenyl)propanamide
CID 130499859
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
methyl 2-(3-iodoanilino)-2-oxoacetate
CID 112683075
(2S)-2-amino-N-(3-bromo-4-iodophenyl)propanamide
CID 130163220
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
N-(3-bromo-4-iodophenyl)-3,5-dichlorobenzamide
CID 114262137
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
N-(3-bromo-4-iodophenyl)-3,6-dimethylpyridazine-4-carboxamide
CID 113344575
methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate
CID 114262200

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate (CID 130499995) is methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc(I)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate?
The InChIKey is JLGFVFJRIZEZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrINO3/c1-15-9(14)8(13)12-5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H,12,13).
What are the key properties of methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate?
methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate has a molecular weight of 383.97 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate is sourced from PubChem (CID 130499995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).