2-acetyl-3,4,5,6-tetrachlorobenzoic acid

C9H4Cl4O3 — CID 4186269

IUPAC2-acetyl-3,4,5,6-tetrachlorobenzoic acid
SMILESCC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C9H4Cl4O3/c1-2(14)3-4(9(15)16)6(11)8(13)7(12)5(3)10/h1H3,(H,15,16)
InChIKeyKLNAPOGARACJBQ-UHFFFAOYSA-N
MW301.94 g/mol
LogP4.20
Rot. Bonds2

About 2-acetyl-3,4,5,6-tetrachlorobenzoic acid

2-acetyl-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 4186269) has the molecular formula C9H4Cl4O3 and a molecular weight of 301.94 g/mol. Its IUPAC name is 2-acetyl-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-acetyl-3,4,5,6-tetrachlorobenzoic acid
PubChem CID4186269
Molecular FormulaC9H4Cl4O3
Molecular Weight301.94 g/mol
Exact Mass299.89
IUPAC Name2-acetyl-3,4,5,6-tetrachlorobenzoic acid
SMILESCC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C9H4Cl4O3/c1-2(14)3-4(9(15)16)6(11)8(13)7(12)5(3)10/h1H3,(H,15,16)
InChIKeyKLNAPOGARACJBQ-UHFFFAOYSA-N
XLogP4.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-acetyl-3,4,5,6-tetrachlorobenzoic acid (CID 4186269) is 2-acetyl-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-acetyl-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-acetyl-3,4,5,6-tetrachlorobenzoic acid is CC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2-acetyl-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is KLNAPOGARACJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl4O3/c1-2(14)3-4(9(15)16)6(11)8(13)7(12)5(3)10/h1H3,(H,15,16).
What are the key properties of 2-acetyl-3,4,5,6-tetrachlorobenzoic acid?
2-acetyl-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 301.94 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 4186269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).