dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate

C13H13NO6 — CID 14967726

IUPACdimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(OCCO)c(C(=O)OC)cc1C#N
InChIInChI=1S/C13H13NO6/c1-18-12(16)9-6-11(20-4-3-15)10(13(17)19-2)5-8(9)7-14/h5-6,15H,3-4H2,1-2H3
InChIKeyZUKBQIVXQDZFKD-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.50
Rot. Bonds5

About dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate

dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate (PubChem CID 14967726) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate
PubChem CID14967726
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Namedimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(OCCO)c(C(=O)OC)cc1C#N
InChIInChI=1S/C13H13NO6/c1-18-12(16)9-6-11(20-4-3-15)10(13(17)19-2)5-8(9)7-14/h5-6,15H,3-4H2,1-2H3
InChIKeyZUKBQIVXQDZFKD-UHFFFAOYSA-N
XLogP0.50
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate (CID 14967726) is dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate is COC(=O)c1cc(OCCO)c(C(=O)OC)cc1C#N.
What is the InChIKey of dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate?
The InChIKey is ZUKBQIVXQDZFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-18-12(16)9-6-11(20-4-3-15)10(13(17)19-2)5-8(9)7-14/h5-6,15H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate?
dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate has a molecular weight of 279.25 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate is sourced from PubChem (CID 14967726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).