N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H15BrN2O4 — CID 4906792

IUPACN-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2Cc3cc(Br)ccc3C(=O)O2)cc1
InChIInChI=1S/C18H15BrN2O4/c1-10(22)20-13-3-5-14(6-4-13)21-17(23)16-9-11-8-12(19)2-7-15(11)18(24)25-16/h2-8,16H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyUHBILBXUNPEGKB-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.13
Rot. Bonds3

About N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4906792) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4906792
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC NameN-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2Cc3cc(Br)ccc3C(=O)O2)cc1
InChIInChI=1S/C18H15BrN2O4/c1-10(22)20-13-3-5-14(6-4-13)21-17(23)16-9-11-8-12(19)2-7-15(11)18(24)25-16/h2-8,16H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyUHBILBXUNPEGKB-UHFFFAOYSA-N
XLogP3.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4974098
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
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540
N-(4-fluorophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
CID 4909938
6-fluoro-N-(4-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906421
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(4-ethoxyphenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911042
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4906792) is N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide is CC(=O)Nc1ccc(NC(=O)C2Cc3cc(Br)ccc3C(=O)O2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is UHBILBXUNPEGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-10(22)20-13-3-5-14(6-4-13)21-17(23)16-9-11-8-12(19)2-7-15(11)18(24)25-16/h2-8,16H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 403.23 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4906792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).