trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate

C12H11ClO8 — CID 53254317

IUPACtrimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(O)c(O)c(Cl)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C12H11ClO8/c1-19-10(16)4-5(11(17)20-2)7(13)9(15)8(14)6(4)12(18)21-3/h14-15H,1-3H3
InChIKeyOXJVSJUCSHOZBK-UHFFFAOYSA-N
MW318.67 g/mol
LogP1.11
Rot. Bonds3

About trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate

trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate (PubChem CID 53254317) has the molecular formula C12H11ClO8 and a molecular weight of 318.67 g/mol. Its IUPAC name is trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
PubChem CID53254317
Molecular FormulaC12H11ClO8
Molecular Weight318.67 g/mol
Exact Mass318.01
IUPAC Nametrimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(O)c(O)c(Cl)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C12H11ClO8/c1-19-10(16)4-5(11(17)20-2)7(13)9(15)8(14)6(4)12(18)21-3/h14-15H,1-3H3
InChIKeyOXJVSJUCSHOZBK-UHFFFAOYSA-N
XLogP1.11
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.67
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 3-chloro-2-hydroxy-4,5,6-trimethoxybenzoate
CID 10612541
methyl 3,5-dichloro-2-hydroxy-4,6-dimethoxybenzoate
CID 154361957
methyl 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
CID 6426724
methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
CID 71506602
methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
CID 139632326
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate
CID 146082003
pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate
CID 139921391
dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate
CID 134839682

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate (CID 53254317) is trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate is COC(=O)c1c(O)c(O)c(Cl)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate?
The InChIKey is OXJVSJUCSHOZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO8/c1-19-10(16)4-5(11(17)20-2)7(13)9(15)8(14)6(4)12(18)21-3/h14-15H,1-3H3.
What are the key properties of trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate?
trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate has a molecular weight of 318.67 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate is sourced from PubChem (CID 53254317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).