dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

C10H6Cl4O4 — CID 2943

IUPACdimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
InChIKeyNPOJQCVWMSKXDN-UHFFFAOYSA-N
MW331.97 g/mol
LogP3.87
Rot. Bonds2

About dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate (PubChem CID 2943) has the molecular formula C10H6Cl4O4 and a molecular weight of 331.97 g/mol. Its IUPAC name is dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
PubChem CID2943
Molecular FormulaC10H6Cl4O4
Molecular Weight331.97 g/mol
Exact Mass329.90
IUPAC Namedimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
InChIKeyNPOJQCVWMSKXDN-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.97
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Chlorthal
CID 16493
Dipropyl tetrachlorophthalate
CID 81346
Chlorthal-monomethyl
CID 13455
Glenbar
CID 19583
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
Dimethyl 2,5-dichloroterephthalate
CID 76797
Dibutyl tetrachlorophthalate
CID 76389
Benzoic acid, 2,4,5-trichloro-, ethyl ester
CID 14786575
Benzoic acid, 2,3,6-trichloro-, ethyl ester
CID 52199765
Benzoic acid, 2,3,5-trichloro-, ethyl ester
CID 79021496
Diethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251202
Methyl 2,3,5,6-tetrachlorobenzoate
CID 286730

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate (CID 2943) is dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate is COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl.
What is the InChIKey of dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate?
The InChIKey is NPOJQCVWMSKXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3.
What are the key properties of dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate?
dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate has a molecular weight of 331.97 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 2943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).