2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid

C9H7ClO4 — CID 117305820

IUPAC2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C(=O)C(=O)O)c(O)c1Cl
InChIInChI=1S/C9H7ClO4/c1-4-2-3-5(7(11)6(4)10)8(12)9(13)14/h2-3,11H,1H3,(H,13,14)
InChIKeyVDWBJPGCGYWOEO-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.62
Rot. Bonds2

About 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid

2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid (PubChem CID 117305820) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid
PubChem CID117305820
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C(=O)C(=O)O)c(O)c1Cl
InChIInChI=1S/C9H7ClO4/c1-4-2-3-5(7(11)6(4)10)8(12)9(13)14/h2-3,11H,1H3,(H,13,14)
InChIKeyVDWBJPGCGYWOEO-UHFFFAOYSA-N
XLogP1.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
CID 90395230
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
2-amino-1-(3-chloro-2-hydroxy-4-methylphenyl)propan-1-one
CID 82613244
2-chloro-3,6-dimethylphenol;ethane
CID 144511181
2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117311775
3-chloro-2-iodo-4-methylbenzoic acid
CID 14885550
2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid
CID 117406297
2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117305831
4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid
CID 117329471
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
2-(4-chloro-2-fluorophenyl)-2-oxoacetic acid
CID 70204169
2-(7-methyl-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117297042

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid (CID 117305820) is 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid is Cc1ccc(C(=O)C(=O)O)c(O)c1Cl.
What is the InChIKey of 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid?
The InChIKey is VDWBJPGCGYWOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-4-2-3-5(7(11)6(4)10)8(12)9(13)14/h2-3,11H,1H3,(H,13,14).
What are the key properties of 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid?
2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid has a molecular weight of 214.60 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117305820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).