5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid

C9H9ClO4 — CID 170349965

IUPAC5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(CCl)c(O)c1O
InChIInChI=1S/C9H9ClO4/c1-4-6(9(13)14)2-5(3-10)8(12)7(4)11/h2,11-12H,3H2,1H3,(H,13,14)
InChIKeyWTZQSPBCFFZSRT-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.84
Rot. Bonds2

About 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid

5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid (PubChem CID 170349965) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid
PubChem CID170349965
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(CCl)c(O)c1O
InChIInChI=1S/C9H9ClO4/c1-4-6(9(13)14)2-5(3-10)8(12)7(4)11/h2,11-12H,3H2,1H3,(H,13,14)
InChIKeyWTZQSPBCFFZSRT-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
5-amino-3-hydroxy-2,4-dimethylbenzoic acid
CID 105439220
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid
CID 175366373
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
5-(chloromethyl)-2,4-difluorobenzoic acid
CID 112693918
5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
CID 130090507
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
4,5-dihydroxy-1,6-dimethylnaphthalene-2,7-dicarboxylic acid
CID 59736343
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid?
The IUPAC name of 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid (CID 170349965) is 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid.
What is the SMILES notation for 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid?
The canonical SMILES for 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid is Cc1c(C(=O)O)cc(CCl)c(O)c1O.
What is the InChIKey of 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid?
The InChIKey is WTZQSPBCFFZSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-4-6(9(13)14)2-5(3-10)8(12)7(4)11/h2,11-12H,3H2,1H3,(H,13,14).
What are the key properties of 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid?
5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid has a molecular weight of 216.62 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid is sourced from PubChem (CID 170349965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).