methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate

C11H11NO4 — CID 134647481

IUPACmethyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(CO)cc1C#N
InChIInChI=1S/C11H11NO4/c1-15-10-4-9(11(14)16-2)7(5-12)3-8(10)6-13/h3-4,13H,6H2,1-2H3
InChIKeyWGJYUDXOSHAXML-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.85
Rot. Bonds3

About methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate

methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate (PubChem CID 134647481) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
PubChem CID134647481
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(CO)cc1C#N
InChIInChI=1S/C11H11NO4/c1-15-10-4-9(11(14)16-2)7(5-12)3-8(10)6-13/h3-4,13H,6H2,1-2H3
InChIKeyWGJYUDXOSHAXML-UHFFFAOYSA-N
XLogP0.85
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
dimethyl 2-cyano-5-(2-hydroxyethoxy)benzene-1,4-dicarboxylate
CID 14967726
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate?
The IUPAC name of methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate (CID 134647481) is methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate.
What is the SMILES notation for methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate?
The canonical SMILES for methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate is COC(=O)c1cc(OC)c(CO)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate?
The InChIKey is WGJYUDXOSHAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-10-4-9(11(14)16-2)7(5-12)3-8(10)6-13/h3-4,13H,6H2,1-2H3.
What are the key properties of methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate?
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate has a molecular weight of 221.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate is sourced from PubChem (CID 134647481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).