3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide

C13H12BrN3O4 — CID 142262632

IUPAC3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC2=C(Br)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C13H12BrN3O4/c1-15-11(19)6-4-3-5-7(10(6)18)16-9-8(14)12(20)17(2)13(9)21/h3-5,16,18H,1-2H3,(H,15,19)
InChIKeyBZUXHCJMHGIBKV-UHFFFAOYSA-N
MW354.16 g/mol
LogP0.77
Rot. Bonds3

About 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide

3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide (PubChem CID 142262632) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide
PubChem CID142262632
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC2=C(Br)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C13H12BrN3O4/c1-15-11(19)6-4-3-5-7(10(6)18)16-9-8(14)12(20)17(2)13(9)21/h3-5,16,18H,1-2H3,(H,15,19)
InChIKeyBZUXHCJMHGIBKV-UHFFFAOYSA-N
XLogP0.77
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide?
The IUPAC name of 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide (CID 142262632) is 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide is CNC(=O)c1cccc(NC2=C(Br)C(=O)N(C)C2=O)c1O.
What is the InChIKey of 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide?
The InChIKey is BZUXHCJMHGIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-15-11(19)6-4-3-5-7(10(6)18)16-9-8(14)12(20)17(2)13(9)21/h3-5,16,18H,1-2H3,(H,15,19).
What are the key properties of 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide?
3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide has a molecular weight of 354.16 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 142262632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).