4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid

C10H8Cl3NO3 — CID 19359218

IUPAC4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(CNC(=O)C(Cl)Cl)c1
InChIInChI=1S/C10H8Cl3NO3/c11-7-2-1-5(10(16)17)3-6(7)4-14-9(15)8(12)13/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyUTOQPABPGKJLIN-UHFFFAOYSA-N
MW296.54 g/mol
LogP2.46
Rot. Bonds4

About 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid

4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid (PubChem CID 19359218) has the molecular formula C10H8Cl3NO3 and a molecular weight of 296.54 g/mol. Its IUPAC name is 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
PubChem CID19359218
Molecular FormulaC10H8Cl3NO3
Molecular Weight296.54 g/mol
Exact Mass294.96
IUPAC Name4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(CNC(=O)C(Cl)Cl)c1
InChIInChI=1S/C10H8Cl3NO3/c11-7-2-1-5(10(16)17)3-6(7)4-14-9(15)8(12)13/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyUTOQPABPGKJLIN-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid (CID 19359218) is 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid is O=C(O)c1ccc(Cl)c(CNC(=O)C(Cl)Cl)c1.
What is the InChIKey of 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
The InChIKey is UTOQPABPGKJLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3/c11-7-2-1-5(10(16)17)3-6(7)4-14-9(15)8(12)13/h1-3,8H,4H2,(H,14,15)(H,16,17).
What are the key properties of 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid has a molecular weight of 296.54 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 19359218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).