3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid

C17H11BrN2O5 — CID 59068153

IUPAC3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O
InChIInChI=1S/C17H11BrN2O5/c18-9-5-1-2-6-10(9)19-12-13(16(23)15(12)22)20-11-7-3-4-8(14(11)21)17(24)25/h1-7,19-21H,(H,24,25)
InChIKeyYXGHIXSBGNOXTI-UHFFFAOYSA-N
MW403.19 g/mol
LogP2.94
Rot. Bonds5

About 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid

3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid (PubChem CID 59068153) has the molecular formula C17H11BrN2O5 and a molecular weight of 403.19 g/mol. Its IUPAC name is 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid
PubChem CID59068153
Molecular FormulaC17H11BrN2O5
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O
InChIInChI=1S/C17H11BrN2O5/c18-9-5-1-2-6-10(9)19-12-13(16(23)15(12)22)20-11-7-3-4-8(14(11)21)17(24)25/h1-7,19-21H,(H,24,25)
InChIKeyYXGHIXSBGNOXTI-UHFFFAOYSA-N
XLogP2.94
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-hydroxybenzoic acid
CID 520927
2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
CID 18473844
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
3-[(2-bromophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833074
3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
CID 163604763
3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458341
3-[(3-bromopyridine-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 107517256
1-(2-bromoanilino)isoquinoline-4-carboxylic acid
CID 106766503
3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
CID 59068162

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid (CID 59068153) is 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid is O=C(O)c1cccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O.
What is the InChIKey of 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is YXGHIXSBGNOXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O5/c18-9-5-1-2-6-10(9)19-12-13(16(23)15(12)22)20-11-7-3-4-8(14(11)21)17(24)25/h1-7,19-21H,(H,24,25).
What are the key properties of 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid?
3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 403.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 59068153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).