2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid

C9H9ClO4 — CID 117308570

IUPAC2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid
SMILESCC(C(=O)O)c1c(Cl)ccc(O)c1O
InChIInChI=1S/C9H9ClO4/c1-4(9(13)14)7-5(10)2-3-6(11)8(7)12/h2-4,11-12H,1H3,(H,13,14)
InChIKeyRCRCWWRBQSRPCA-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.94
Rot. Bonds2

About 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid

2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid (PubChem CID 117308570) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid
PubChem CID117308570
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid
SMILESCC(C(=O)O)c1c(Cl)ccc(O)c1O
InChIInChI=1S/C9H9ClO4/c1-4(9(13)14)7-5(10)2-3-6(11)8(7)12/h2-4,11-12H,1H3,(H,13,14)
InChIKeyRCRCWWRBQSRPCA-UHFFFAOYSA-N
XLogP1.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-hydroxyphenyl)propanoic acid
CID 84733802
2-(6-fluoro-2,3-dihydroxyphenyl)propanoic acid
CID 117289034
2-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]propanoic acid
CID 117378281
2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
CID 84792444
2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
CID 117329355
2-(2-chloro-4-hydroxy-3-methylphenyl)propanoic acid
CID 165347543
1-[3-chloro-2-(difluoromethyl)-6-hydroxyphenyl]ethanone
CID 171006983
2-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
CID 117335936
2-(6-chloro-3-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314963
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
2-(5-chloro-6-methyl-2-pyridinyl)propanoic acid
CID 83880579

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid?
The IUPAC name of 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid (CID 117308570) is 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid is CC(C(=O)O)c1c(Cl)ccc(O)c1O.
What is the InChIKey of 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid?
The InChIKey is RCRCWWRBQSRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-4(9(13)14)7-5(10)2-3-6(11)8(7)12/h2-4,11-12H,1H3,(H,13,14).
What are the key properties of 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid?
2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid has a molecular weight of 216.62 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 117308570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).