3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid

C13H10Br2N2O2 — CID 152539413

IUPAC3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid
SMILESNc1ccc(-c2c(C(=O)O)ccc(Br)c2N)cc1Br
InChIInChI=1S/C13H10Br2N2O2/c14-8-3-2-7(13(18)19)11(12(8)17)6-1-4-10(16)9(15)5-6/h1-5H,16-17H2,(H,18,19)
InChIKeyYLFNPKKWIHOHLJ-UHFFFAOYSA-N
MW386.04 g/mol
LogP3.74
Rot. Bonds2

About 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid

3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid (PubChem CID 152539413) has the molecular formula C13H10Br2N2O2 and a molecular weight of 386.04 g/mol. Its IUPAC name is 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid
PubChem CID152539413
Molecular FormulaC13H10Br2N2O2
Molecular Weight386.04 g/mol
Exact Mass383.91
IUPAC Name3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid
SMILESNc1ccc(-c2c(C(=O)O)ccc(Br)c2N)cc1Br
InChIInChI=1S/C13H10Br2N2O2/c14-8-3-2-7(13(18)19)11(12(8)17)6-1-4-10(16)9(15)5-6/h1-5H,16-17H2,(H,18,19)
InChIKeyYLFNPKKWIHOHLJ-UHFFFAOYSA-N
XLogP3.74
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
CID 174768508
CID 144689894
CID 144689894
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407841
2-amino-5-(4-amino-3-methylphenyl)benzoic acid
CID 143962907
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid
CID 175846781
2-aminobenzoic acid;azane
CID 21425790

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid?
The IUPAC name of 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid (CID 152539413) is 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid.
What is the SMILES notation for 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid?
The canonical SMILES for 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid is Nc1ccc(-c2c(C(=O)O)ccc(Br)c2N)cc1Br.
What is the InChIKey of 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid?
The InChIKey is YLFNPKKWIHOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O2/c14-8-3-2-7(13(18)19)11(12(8)17)6-1-4-10(16)9(15)5-6/h1-5H,16-17H2,(H,18,19).
What are the key properties of 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid?
3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid has a molecular weight of 386.04 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid is sourced from PubChem (CID 152539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).