3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid

C9H6Cl3NO4 — CID 86105784

IUPAC3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid
SMILESCC(=O)Nc1c(Cl)c(O)c(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C9H6Cl3NO4/c1-2(14)13-7-4(10)3(9(16)17)5(11)8(15)6(7)12/h15H,1H3,(H,13,14)(H,16,17)
InChIKeyCTAZCBWIHRZNGF-UHFFFAOYSA-N
MW298.51 g/mol
LogP3.01
Rot. Bonds2

About 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid

3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid (PubChem CID 86105784) has the molecular formula C9H6Cl3NO4 and a molecular weight of 298.51 g/mol. Its IUPAC name is 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid
PubChem CID86105784
Molecular FormulaC9H6Cl3NO4
Molecular Weight298.51 g/mol
Exact Mass296.94
IUPAC Name3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid
SMILESCC(=O)Nc1c(Cl)c(O)c(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C9H6Cl3NO4/c1-2(14)13-7-4(10)3(9(16)17)5(11)8(15)6(7)12/h15H,1H3,(H,13,14)(H,16,17)
InChIKeyCTAZCBWIHRZNGF-UHFFFAOYSA-N
XLogP3.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetamido-3,5-dichloro-2-hydroxybenzoic acid
CID 172866613
N-(3-acetyl-2,6-dichloro-4-hydroxyphenyl)acetamide
CID 134159183
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
CID 29754
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
N-[2,6-dichloro-3-hydroxy-4-(methanesulfonamido)phenyl]acetamide
CID 22719099
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
CID 3056891
3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
CID 13084164
1-phenyl-3-(2,3,5,6-tetrachloro-4-hydroxyphenyl)urea
CID 166984072
N-(2,3,4-trichloro-6-methylphenyl)acetamide
CID 88800520
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid?
The IUPAC name of 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid (CID 86105784) is 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid.
What is the SMILES notation for 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid?
The canonical SMILES for 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid is CC(=O)Nc1c(Cl)c(O)c(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid?
The InChIKey is CTAZCBWIHRZNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3NO4/c1-2(14)13-7-4(10)3(9(16)17)5(11)8(15)6(7)12/h15H,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid?
3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid has a molecular weight of 298.51 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,4,6-trichloro-5-hydroxybenzoic acid is sourced from PubChem (CID 86105784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).