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

C17H11BrN2O4 — CID 18473844

IUPAC2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Nc2cccc(Br)c2)c(=O)c1=O
InChIInChI=1S/C17H11BrN2O4/c18-9-4-3-5-10(8-9)19-13-14(16(22)15(13)21)20-12-7-2-1-6-11(12)17(23)24/h1-8,19-20H,(H,23,24)
InChIKeyXCWIQASEFUBHJG-UHFFFAOYSA-N
MW387.19 g/mol
LogP3.23
Rot. Bonds5

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

2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid (PubChem CID 18473844) has the molecular formula C17H11BrN2O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
PubChem CID18473844
Molecular FormulaC17H11BrN2O4
Molecular Weight387.19 g/mol
Exact Mass385.99
IUPAC Name2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Nc2cccc(Br)c2)c(=O)c1=O
InChIInChI=1S/C17H11BrN2O4/c18-9-4-3-5-10(8-9)19-13-14(16(22)15(13)21)20-12-7-2-1-6-11(12)17(23)24/h1-8,19-20H,(H,23,24)
InChIKeyXCWIQASEFUBHJG-UHFFFAOYSA-N
XLogP3.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid
CID 59068153
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
3-bromo-N-phenylaniline
CID 14958606
3-(4-bromo-2-carbamoylanilino)benzoic acid
CID 114889981
4-(3-bromoanilino)benzoic acid
CID 55049149
3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione
CID 46845357
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid (CID 18473844) is 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1c(Nc2cccc(Br)c2)c(=O)c1=O.
What is the InChIKey of 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
The InChIKey is XCWIQASEFUBHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4/c18-9-4-3-5-10(8-9)19-13-14(16(22)15(13)21)20-12-7-2-1-6-11(12)17(23)24/h1-8,19-20H,(H,23,24).
What are the key properties of 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid has a molecular weight of 387.19 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]benzoic acid is sourced from PubChem (CID 18473844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).