2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid

C14H11Cl2NO4 — CID 163038116

IUPAC2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Cl)cc(O)c(CO)c1Cl
InChIInChI=1S/C14H11Cl2NO4/c15-9-5-11(19)8(6-18)12(16)13(9)17-10-4-2-1-3-7(10)14(20)21/h1-5,17-19H,6H2,(H,20,21)
InChIKeyMYSHRPXOZJHKOQ-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.63
Rot. Bonds4

About 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid

2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid (PubChem CID 163038116) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid
PubChem CID163038116
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c(Cl)cc(O)c(CO)c1Cl
InChIInChI=1S/C14H11Cl2NO4/c15-9-5-11(19)8(6-18)12(16)13(9)17-10-4-2-1-3-7(10)14(20)21/h1-5,17-19H,6H2,(H,20,21)
InChIKeyMYSHRPXOZJHKOQ-UHFFFAOYSA-N
XLogP3.63
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid
CID 149295665
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-(2-bromo-4-chloroanilino)benzoic acid
CID 81271359
2-(2-bromo-5-chloroanilino)benzoic acid
CID 81270365
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid
CID 147644225
calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid?
The IUPAC name of 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid (CID 163038116) is 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid?
The canonical SMILES for 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1c(Cl)cc(O)c(CO)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid?
The InChIKey is MYSHRPXOZJHKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c15-9-5-11(19)8(6-18)12(16)13(9)17-10-4-2-1-3-7(10)14(20)21/h1-5,17-19H,6H2,(H,20,21).
What are the key properties of 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid?
2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid has a molecular weight of 328.15 g/mol, XLogP of 3.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid is sourced from PubChem (CID 163038116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).