dimethyl 3,6-diformylbenzene-1,2-dicarboxylate

C12H10O6 — CID 145162990

IUPACdimethyl 3,6-diformylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C=O)ccc(C=O)c1C(=O)OC
InChIInChI=1S/C12H10O6/c1-17-11(15)9-7(5-13)3-4-8(6-14)10(9)12(16)18-2/h3-6H,1-2H3
InChIKeyTUQLWCBPVYNDNK-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.88
Rot. Bonds4

About dimethyl 3,6-diformylbenzene-1,2-dicarboxylate

dimethyl 3,6-diformylbenzene-1,2-dicarboxylate (PubChem CID 145162990) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is dimethyl 3,6-diformylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,6-diformylbenzene-1,2-dicarboxylate
PubChem CID145162990
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Namedimethyl 3,6-diformylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C=O)ccc(C=O)c1C(=O)OC
InChIInChI=1S/C12H10O6/c1-17-11(15)9-7(5-13)3-4-8(6-14)10(9)12(16)18-2/h3-6H,1-2H3
InChIKeyTUQLWCBPVYNDNK-UHFFFAOYSA-N
XLogP0.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formyl-6-methoxybenzoate
CID 12730360
methyl 2-formyl-6-iodobenzoate
CID 133057858
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
CID 23178667
methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
CID 82408639
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,6-diformylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,6-diformylbenzene-1,2-dicarboxylate (CID 145162990) is dimethyl 3,6-diformylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,6-diformylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,6-diformylbenzene-1,2-dicarboxylate is COC(=O)c1c(C=O)ccc(C=O)c1C(=O)OC.
What is the InChIKey of dimethyl 3,6-diformylbenzene-1,2-dicarboxylate?
The InChIKey is TUQLWCBPVYNDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-17-11(15)9-7(5-13)3-4-8(6-14)10(9)12(16)18-2/h3-6H,1-2H3.
What are the key properties of dimethyl 3,6-diformylbenzene-1,2-dicarboxylate?
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate has a molecular weight of 250.21 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,6-diformylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 145162990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).