methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate

C10H9NO4 — CID 131531228

IUPACmethyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
SMILESCOC(=O)c1c(C#N)cc(O)cc1CO
InChIInChI=1S/C10H9NO4/c1-15-10(14)9-6(4-11)2-8(13)3-7(9)5-12/h2-3,12-13H,5H2,1H3
InChIKeyYNOOFEZXXRLKJJ-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.54
Rot. Bonds2

About methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate

methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate (PubChem CID 131531228) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
PubChem CID131531228
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Namemethyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
SMILESCOC(=O)c1c(C#N)cc(O)cc1CO
InChIInChI=1S/C10H9NO4/c1-15-10(14)9-6(4-11)2-8(13)3-7(9)5-12/h2-3,12-13H,5H2,1H3
InChIKeyYNOOFEZXXRLKJJ-UHFFFAOYSA-N
XLogP0.54
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
methyl 2-cyano-3-hydroxy-6-(hydroxymethyl)benzoate
CID 131531958
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
methyl 2-cyano-6-hydroxy-4-methylbenzoate
CID 130822835
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
methyl 3-cyano-5-hydroxy-2-sulfanylbenzoate
CID 130838370
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate?
The IUPAC name of methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate (CID 131531228) is methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate is COC(=O)c1c(C#N)cc(O)cc1CO.
What is the InChIKey of methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate?
The InChIKey is YNOOFEZXXRLKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(14)9-6(4-11)2-8(13)3-7(9)5-12/h2-3,12-13H,5H2,1H3.
What are the key properties of methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate?
methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate has a molecular weight of 207.18 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate is sourced from PubChem (CID 131531228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).