2-amino-5-bromo-3-chlorobenzoate

C7H4BrClNO2- — CID 6948109

IUPAC2-amino-5-bromo-3-chlorobenzoate
SMILESNc1c(Cl)cc(Br)cc1C(=O)[O-]
InChIInChI=1S/C7H5BrClNO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)/p-1
InChIKeyWYPQWEYJRBPSKL-UHFFFAOYSA-M
MW249.47 g/mol
LogP1.05
Rot. Bonds1

About 2-amino-5-bromo-3-chlorobenzoate

2-amino-5-bromo-3-chlorobenzoate (PubChem CID 6948109) has the molecular formula C7H4BrClNO2- and a molecular weight of 249.47 g/mol. Its IUPAC name is 2-amino-5-bromo-3-chlorobenzoate.

Molecular Properties

Compound Name2-amino-5-bromo-3-chlorobenzoate
PubChem CID6948109
Molecular FormulaC7H4BrClNO2-
Molecular Weight249.47 g/mol
Exact Mass247.91
IUPAC Name2-amino-5-bromo-3-chlorobenzoate
SMILESNc1c(Cl)cc(Br)cc1C(=O)[O-]
InChIInChI=1S/C7H5BrClNO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)/p-1
InChIKeyWYPQWEYJRBPSKL-UHFFFAOYSA-M
XLogP1.05
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 51.05
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

1-(2-amino-5-bromo-3-chlorophenyl)propan-1-one
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potassium 5-bromo-2-chlorobenzoate
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2-[(4-amino-3-bromo-5-chlorophenyl)carbamoyl]benzoate
CID 3340445
2,4-dibromo-6-chloroaniline
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5-bromo-2,3-dichlorobenzoyl chloride
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2-chloro-1-(2,5-dibromo-3-chlorophenyl)ethanone
CID 171009449
5-bromo-3-chloro-1-N-methylbenzene-1,2-diamine
CID 142494313
5-bromo-3-chloro-2-methylbenzoyl chloride
CID 171032785
2-amino-4,5-dibromobenzoate
CID 7020620
1-(5-bromo-3-chloro-2-hydroxyphenyl)butan-1-one
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ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-chlorobenzoate?
The IUPAC name of 2-amino-5-bromo-3-chlorobenzoate (CID 6948109) is 2-amino-5-bromo-3-chlorobenzoate.
What is the SMILES notation for 2-amino-5-bromo-3-chlorobenzoate?
The canonical SMILES for 2-amino-5-bromo-3-chlorobenzoate is Nc1c(Cl)cc(Br)cc1C(=O)[O-].
What is the InChIKey of 2-amino-5-bromo-3-chlorobenzoate?
The InChIKey is WYPQWEYJRBPSKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5BrClNO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)/p-1.
What are the key properties of 2-amino-5-bromo-3-chlorobenzoate?
2-amino-5-bromo-3-chlorobenzoate has a molecular weight of 249.47 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-chlorobenzoate is sourced from PubChem (CID 6948109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).