3-acetamido-2,4,6-tribromobenzoate

C9H5Br3NO3- — CID 154611950

IUPAC3-acetamido-2,4,6-tribromobenzoate
SMILESCC(=O)Nc1c(Br)cc(Br)c(C(=O)[O-])c1Br
InChIInChI=1S/C9H6Br3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyOCSFKIJETWRYHK-UHFFFAOYSA-M
MW414.86 g/mol
LogP2.30
Rot. Bonds2

About 3-acetamido-2,4,6-tribromobenzoate

3-acetamido-2,4,6-tribromobenzoate (PubChem CID 154611950) has the molecular formula C9H5Br3NO3- and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-acetamido-2,4,6-tribromobenzoate.

Molecular Properties

Compound Name3-acetamido-2,4,6-tribromobenzoate
PubChem CID154611950
Molecular FormulaC9H5Br3NO3-
Molecular Weight414.86 g/mol
Exact Mass411.78
IUPAC Name3-acetamido-2,4,6-tribromobenzoate
SMILESCC(=O)Nc1c(Br)cc(Br)c(C(=O)[O-])c1Br
InChIInChI=1S/C9H6Br3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyOCSFKIJETWRYHK-UHFFFAOYSA-M
XLogP2.30
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,4,6-tribromobenzoate?
The IUPAC name of 3-acetamido-2,4,6-tribromobenzoate (CID 154611950) is 3-acetamido-2,4,6-tribromobenzoate.
What is the SMILES notation for 3-acetamido-2,4,6-tribromobenzoate?
The canonical SMILES for 3-acetamido-2,4,6-tribromobenzoate is CC(=O)Nc1c(Br)cc(Br)c(C(=O)[O-])c1Br.
What is the InChIKey of 3-acetamido-2,4,6-tribromobenzoate?
The InChIKey is OCSFKIJETWRYHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6Br3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 3-acetamido-2,4,6-tribromobenzoate?
3-acetamido-2,4,6-tribromobenzoate has a molecular weight of 414.86 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,4,6-tribromobenzoate is sourced from PubChem (CID 154611950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).