2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid

C9H6Cl3NO4 — CID 165355288

IUPAC2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid
SMILESO=C(O)CNc1c(Cl)c(Cl)cc(Cl)c1C(=O)O
InChIInChI=1S/C9H6Cl3NO4/c10-3-1-4(11)7(12)8(6(3)9(16)17)13-2-5(14)15/h1,13H,2H2,(H,14,15)(H,16,17)
InChIKeyHTJNDIKXIABHER-UHFFFAOYSA-N
MW298.51 g/mol
LogP2.84
Rot. Bonds4

About 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid

2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid (PubChem CID 165355288) has the molecular formula C9H6Cl3NO4 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid
PubChem CID165355288
Molecular FormulaC9H6Cl3NO4
Molecular Weight298.51 g/mol
Exact Mass296.94
IUPAC Name2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid
SMILESO=C(O)CNc1c(Cl)c(Cl)cc(Cl)c1C(=O)O
InChIInChI=1S/C9H6Cl3NO4/c10-3-1-4(11)7(12)8(6(3)9(16)17)13-2-5(14)15/h1,13H,2H2,(H,14,15)(H,16,17)
InChIKeyHTJNDIKXIABHER-UHFFFAOYSA-N
XLogP2.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,6-trichloroanilino)acetic acid
CID 28992701
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
4,6-dichloro-2-formamido-3-hydroxybenzoic acid
CID 59726060
2,6-dichloro-4-hydrazinylbenzoic acid;hydrochloride
CID 118454995
6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 105349529
3,6-dichloro-2-ethyl-4-(2,4,5-trichlorophenyl)benzoic acid;methanol
CID 88507380
2-(2-chloro-5-methylanilino)acetic acid
CID 103691548
4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid
CID 141400007
2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]acetic acid
CID 3489053
2,4,6-trichlorobenzene-1,3-dicarbonyl chloride
CID 101290942
oxalic acid;(2,3,4,6-tetrachlorophenyl)hydrazine
CID 138619577
2-(5-chloro-2-iodo-4-methylanilino)acetic acid
CID 170069943

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid?
The IUPAC name of 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid (CID 165355288) is 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid.
What is the SMILES notation for 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid?
The canonical SMILES for 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid is O=C(O)CNc1c(Cl)c(Cl)cc(Cl)c1C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid?
The InChIKey is HTJNDIKXIABHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3NO4/c10-3-1-4(11)7(12)8(6(3)9(16)17)13-2-5(14)15/h1,13H,2H2,(H,14,15)(H,16,17).
What are the key properties of 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid?
2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid has a molecular weight of 298.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-3,4,6-trichlorobenzoic acid is sourced from PubChem (CID 165355288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).