5-acetamido-2-bromobenzoate

C9H7BrNO3- — CID 7010421

IUPAC5-acetamido-2-bromobenzoate
SMILESCC(=O)Nc1ccc(Br)c(C(=O)[O-])c1
InChIInChI=1S/C9H8BrNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyJUWQEPVNDAKOQG-UHFFFAOYSA-M
MW257.06 g/mol
LogP0.77
Rot. Bonds2

About 5-acetamido-2-bromobenzoate

5-acetamido-2-bromobenzoate (PubChem CID 7010421) has the molecular formula C9H7BrNO3- and a molecular weight of 257.06 g/mol. Its IUPAC name is 5-acetamido-2-bromobenzoate.

Molecular Properties

Compound Name5-acetamido-2-bromobenzoate
PubChem CID7010421
Molecular FormulaC9H7BrNO3-
Molecular Weight257.06 g/mol
Exact Mass255.96
IUPAC Name5-acetamido-2-bromobenzoate
SMILESCC(=O)Nc1ccc(Br)c(C(=O)[O-])c1
InChIInChI=1S/C9H8BrNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyJUWQEPVNDAKOQG-UHFFFAOYSA-M
XLogP0.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
potassium 2-acetamido-4-bromobenzoate
CID 170782729
N-[4-[(4-acetamido-2,6-dibromophenyl)diazenyl]-3,5-dibromophenyl]acetamide
CID 102528844
bromo 5-acetamido-2-methylbenzoate
CID 174576155
2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-bromo-5-[(2-hydroxy-3-methylbenzoyl)amino]benzoic acid
CID 115295582
5-acetamido-N-(2,4-dibromophenyl)-2-fluorobenzamide
CID 60564562

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-bromobenzoate?
The IUPAC name of 5-acetamido-2-bromobenzoate (CID 7010421) is 5-acetamido-2-bromobenzoate.
What is the SMILES notation for 5-acetamido-2-bromobenzoate?
The canonical SMILES for 5-acetamido-2-bromobenzoate is CC(=O)Nc1ccc(Br)c(C(=O)[O-])c1.
What is the InChIKey of 5-acetamido-2-bromobenzoate?
The InChIKey is JUWQEPVNDAKOQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8BrNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of 5-acetamido-2-bromobenzoate?
5-acetamido-2-bromobenzoate has a molecular weight of 257.06 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-bromobenzoate is sourced from PubChem (CID 7010421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).