3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

C13H10BrClN2O5 — CID 168558075

IUPAC3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H10BrClN2O5/c14-6-1-2-7(15)10(13(21)22)11(6)16-8-5-9(19)17(3-4-18)12(8)20/h1-2,5,16,18H,3-4H2,(H,21,22)
InChIKeyBNPMGBPJDVZRID-UHFFFAOYSA-N
MW389.59 g/mol
LogP1.46
Rot. Bonds5

About 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 168558075) has the molecular formula C13H10BrClN2O5 and a molecular weight of 389.59 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID168558075
Molecular FormulaC13H10BrClN2O5
Molecular Weight389.59 g/mol
Exact Mass387.95
IUPAC Name3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H10BrClN2O5/c14-6-1-2-7(15)10(13(21)22)11(6)16-8-5-9(19)17(3-4-18)12(8)20/h1-2,5,16,18H,3-4H2,(H,21,22)
InChIKeyBNPMGBPJDVZRID-UHFFFAOYSA-N
XLogP1.46
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168557071
methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556225
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-(2-chloro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556270
3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557661
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 168558075) is 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C(O)c1c(Cl)ccc(Br)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is BNPMGBPJDVZRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O5/c14-6-1-2-7(15)10(13(21)22)11(6)16-8-5-9(19)17(3-4-18)12(8)20/h1-2,5,16,18H,3-4H2,(H,21,22).
What are the key properties of 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 389.59 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 168558075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).