N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide

C16H12BrN3O3 — CID 113201916

IUPACN-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3cccnc3C2=O)cc1Br
InChIInChI=1S/C16H12BrN3O3/c1-9-4-5-10(7-12(9)17)19-13(21)8-20-15(22)11-3-2-6-18-14(11)16(20)23/h2-7H,8H2,1H3,(H,19,21)
InChIKeyYKKJGOWMYQFMQT-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.39
Rot. Bonds3

About N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide

N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide (PubChem CID 113201916) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
PubChem CID113201916
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC NameN-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3cccnc3C2=O)cc1Br
InChIInChI=1S/C16H12BrN3O3/c1-9-4-5-10(7-12(9)17)19-13(21)8-20-15(22)11-3-2-6-18-14(11)16(20)23/h2-7H,8H2,1H3,(H,19,21)
InChIKeyYKKJGOWMYQFMQT-UHFFFAOYSA-N
XLogP2.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(4-fluorophenyl)acetamide
CID 113201904
N-[4-(dimethylamino)phenyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201938
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(3-methylphenyl)propanamide
CID 113202571
N-(3-chloro-2-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201908
N-(2,6-difluorophenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201972
N-(4-acetamidophenyl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
CID 113202622
methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate
CID 113201934
N-(5-chloro-2-methoxyphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201914
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
CID 15744738
N-(3-bromo-4-methylphenyl)-2-(triazol-1-yl)acetamide
CID 79832173
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 113202585
N-(3-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
CID 4604415

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide (CID 113201916) is N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)c3cccnc3C2=O)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
The InChIKey is YKKJGOWMYQFMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c1-9-4-5-10(7-12(9)17)19-13(21)8-20-15(22)11-3-2-6-18-14(11)16(20)23/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide has a molecular weight of 374.19 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide is sourced from PubChem (CID 113201916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).