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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Related Compounds

3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719
2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 71190357
2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
CID 20795558
3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
CID 142262625
3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide
CID 89354793
2-hydroxy-1-N-methyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 153307876
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)benzoyl]amino]pentyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 102039466
2-hydroxy-3-[(4-methyl-2,5-dioxopyrrol-3-yl)amino]benzamide
CID 142233998
2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 26543564
2-bromo-3-chloro-N-methylbenzamide
CID 69377341
3-amino-2-bromo-N-methylbenzamide
CID 100681188
N-methyl-2-(prop-2-ynylamino)benzamide
CID 130634693

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).