2-amino-4,5-dibromobenzoate

C7H4Br2NO2- — CID 7020620

IUPAC2-amino-4,5-dibromobenzoate
SMILESNc1cc(Br)c(Br)cc1C(=O)[O-]
InChIInChI=1S/C7H5Br2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)/p-1
InChIKeyRJQGTUPMSDNELX-UHFFFAOYSA-M
MW293.92 g/mol
LogP1.16
Rot. Bonds1

About 2-amino-4,5-dibromobenzoate

2-amino-4,5-dibromobenzoate (PubChem CID 7020620) has the molecular formula C7H4Br2NO2- and a molecular weight of 293.92 g/mol. Its IUPAC name is 2-amino-4,5-dibromobenzoate.

Molecular Properties

Compound Name2-amino-4,5-dibromobenzoate
PubChem CID7020620
Molecular FormulaC7H4Br2NO2-
Molecular Weight293.92 g/mol
Exact Mass291.86
IUPAC Name2-amino-4,5-dibromobenzoate
SMILESNc1cc(Br)c(Br)cc1C(=O)[O-]
InChIInChI=1S/C7H5Br2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)/p-1
InChIKeyRJQGTUPMSDNELX-UHFFFAOYSA-M
XLogP1.16
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.92
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,5-diaminobenzoate
CID 172707427
2-amino-5-iodobenzoate
CID 6919461
2-aminobenzoate
CID 5459842
potassium 2-amino-5-sulfobenzoate
CID 101305590
potassium 2-amino-5-nitrobenzoate
CID 171152190
cesium 2-amino-4-hydroxybenzoate
CID 23687369
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
azanium 2-amino-4-chlorobenzoate
CID 23030471
2-amino-5-bromo-3-chlorobenzoate
CID 6948109
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
2-amino-4-(dihydroxyamino)benzoate
CID 163163035
2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
CID 142181531

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dibromobenzoate?
The IUPAC name of 2-amino-4,5-dibromobenzoate (CID 7020620) is 2-amino-4,5-dibromobenzoate.
What is the SMILES notation for 2-amino-4,5-dibromobenzoate?
The canonical SMILES for 2-amino-4,5-dibromobenzoate is Nc1cc(Br)c(Br)cc1C(=O)[O-].
What is the InChIKey of 2-amino-4,5-dibromobenzoate?
The InChIKey is RJQGTUPMSDNELX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5Br2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)/p-1.
What are the key properties of 2-amino-4,5-dibromobenzoate?
2-amino-4,5-dibromobenzoate has a molecular weight of 293.92 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dibromobenzoate is sourced from PubChem (CID 7020620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).