methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate

C9H8Cl2O4 — CID 140966674

IUPACmethyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)c(Cl)c(C)c(O)c1Cl
InChIInChI=1S/C9H8Cl2O4/c1-3-5(10)8(13)4(9(14)15-2)6(11)7(3)12/h12-13H,1-2H3
InChIKeyACSOPQDJLDSEQM-UHFFFAOYSA-N
MW251.06 g/mol
LogP2.50
Rot. Bonds1

About methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate

methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate (PubChem CID 140966674) has the molecular formula C9H8Cl2O4 and a molecular weight of 251.06 g/mol. Its IUPAC name is methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
PubChem CID140966674
Molecular FormulaC9H8Cl2O4
Molecular Weight251.06 g/mol
Exact Mass249.98
IUPAC Namemethyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)c(Cl)c(C)c(O)c1Cl
InChIInChI=1S/C9H8Cl2O4/c1-3-5(10)8(13)4(9(14)15-2)6(11)7(3)12/h12-13H,1-2H3
InChIKeyACSOPQDJLDSEQM-UHFFFAOYSA-N
XLogP2.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
CID 53254317
methyl 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
CID 6426724
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 3,5-dichloro-2-hydroxy-4,6-dimethoxybenzoate
CID 154361957
methyl 3-chloro-2-hydroxy-4,5,6-trimethoxybenzoate
CID 10612541
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
CID 3056891
methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate
CID 20703477
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate
CID 134839682
2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate
CID 154586186
methyl 3-chloro-5-(3,5-dimethylphenyl)-2-hydroxy-4-methylbenzoate
CID 138970451
methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
CID 139632326

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate?
The IUPAC name of methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate (CID 140966674) is methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate.
What is the SMILES notation for methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate?
The canonical SMILES for methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate is COC(=O)c1c(O)c(Cl)c(C)c(O)c1Cl.
What is the InChIKey of methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate?
The InChIKey is ACSOPQDJLDSEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4/c1-3-5(10)8(13)4(9(14)15-2)6(11)7(3)12/h12-13H,1-2H3.
What are the key properties of methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate?
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate has a molecular weight of 251.06 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate is sourced from PubChem (CID 140966674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).