methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate

C9H9ClO4 — CID 126482279

IUPACmethyl 5-chloro-3,4-dihydroxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(O)c1C
InChIInChI=1S/C9H9ClO4/c1-4-5(9(13)14-2)3-6(10)8(12)7(4)11/h3,11-12H,1-2H3
InChIKeyDRIFJUQEJLRZPK-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.85
Rot. Bonds1

About methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate

methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate (PubChem CID 126482279) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3,4-dihydroxy-2-methylbenzoate
PubChem CID126482279
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Namemethyl 5-chloro-3,4-dihydroxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(O)c1C
InChIInChI=1S/C9H9ClO4/c1-4-5(9(13)14-2)3-6(10)8(12)7(4)11/h3,11-12H,1-2H3
InChIKeyDRIFJUQEJLRZPK-UHFFFAOYSA-N
XLogP1.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate?
The IUPAC name of methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate (CID 126482279) is methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate.
What is the SMILES notation for methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate?
The canonical SMILES for methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate is COC(=O)c1cc(Cl)c(O)c(O)c1C.
What is the InChIKey of methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate?
The InChIKey is DRIFJUQEJLRZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-4-5(9(13)14-2)3-6(10)8(12)7(4)11/h3,11-12H,1-2H3.
What are the key properties of methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate?
methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate has a molecular weight of 216.62 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate is sourced from PubChem (CID 126482279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).