6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H13BrINO3 — CID 4974098

IUPAC6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(I)ccc1NC(=O)C1Cc2cc(Br)ccc2C(=O)O1
InChIInChI=1S/C17H13BrINO3/c1-9-6-12(19)3-5-14(9)20-16(21)15-8-10-7-11(18)2-4-13(10)17(22)23-15/h2-7,15H,8H2,1H3,(H,20,21)
InChIKeyWUZHSAUAFGAHFK-UHFFFAOYSA-N
MW486.10 g/mol
LogP4.08
Rot. Bonds2

About 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4974098) has the molecular formula C17H13BrINO3 and a molecular weight of 486.10 g/mol. Its IUPAC name is 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4974098
Molecular FormulaC17H13BrINO3
Molecular Weight486.10 g/mol
Exact Mass484.91
IUPAC Name6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(I)ccc1NC(=O)C1Cc2cc(Br)ccc2C(=O)O1
InChIInChI=1S/C17H13BrINO3/c1-9-6-12(19)3-5-14(9)20-16(21)15-8-10-7-11(18)2-4-13(10)17(22)23-15/h2-7,15H,8H2,1H3,(H,20,21)
InChIKeyWUZHSAUAFGAHFK-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.10
LogP ≤ 54.08
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

N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517204
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996
(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
CID 97247026
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
5-bromo-N-(4-iodo-2-methylphenyl)-2-methylbenzamide
CID 65311639
4-bromo-N-(4-iodo-2-methylphenyl)benzamide
CID 1379401
5-bromo-2-iodo-N-(4-iodo-2-methylphenyl)benzamide
CID 103600330
methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 4904004

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4974098) is 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1cc(I)ccc1NC(=O)C1Cc2cc(Br)ccc2C(=O)O1.
What is the InChIKey of 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is WUZHSAUAFGAHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrINO3/c1-9-6-12(19)3-5-14(9)20-16(21)15-8-10-7-11(18)2-4-13(10)17(22)23-15/h2-7,15H,8H2,1H3,(H,20,21).
What are the key properties of 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 486.10 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4974098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).