dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate

C11H11FO4 — CID 10922200

IUPACdimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(F)cc(C(=O)OC)c1C
InChIInChI=1S/C11H11FO4/c1-6-8(10(13)15-2)4-7(12)5-9(6)11(14)16-3/h4-5H,1-3H3
InChIKeyCYTZADWRSAOLLR-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.71
Rot. Bonds2

About dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate

dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate (PubChem CID 10922200) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
PubChem CID10922200
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Namedimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(F)cc(C(=O)OC)c1C
InChIInChI=1S/C11H11FO4/c1-6-8(10(13)15-2)4-7(12)5-9(6)11(14)16-3/h4-5H,1-3H3
InChIKeyCYTZADWRSAOLLR-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
CID 89201211
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 3,5-difluorobenzoate
CID 2775360
methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate
CID 146283934
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
CID 164891137
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate (CID 10922200) is dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate is COC(=O)c1cc(F)cc(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate?
The InChIKey is CYTZADWRSAOLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-6-8(10(13)15-2)4-7(12)5-9(6)11(14)16-3/h4-5H,1-3H3.
What are the key properties of dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate?
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate has a molecular weight of 226.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 10922200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).