methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate

C11H11NO3 — CID 131491506

IUPACmethyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(CO)c(C#N)c1C
InChIInChI=1S/C11H11NO3/c1-7-9(11(14)15-2)4-3-8(6-13)10(7)5-12/h3-4,13H,6H2,1-2H3
InChIKeyRWBRFPMCEUXPSL-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.15
Rot. Bonds2

About methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate

methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate (PubChem CID 131491506) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
PubChem CID131491506
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(CO)c(C#N)c1C
InChIInChI=1S/C11H11NO3/c1-7-9(11(14)15-2)4-3-8(6-13)10(7)5-12/h3-4,13H,6H2,1-2H3
InChIKeyRWBRFPMCEUXPSL-UHFFFAOYSA-N
XLogP1.15
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 2-cyano-3-hydroxy-6-(hydroxymethyl)benzoate
CID 131531958
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
methyl 4-bromo-2-cyano-3-(hydroxymethyl)benzoate
CID 131274872
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate?
The IUPAC name of methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate (CID 131491506) is methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate is COC(=O)c1ccc(CO)c(C#N)c1C.
What is the InChIKey of methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate?
The InChIKey is RWBRFPMCEUXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-9(11(14)15-2)4-3-8(6-13)10(7)5-12/h3-4,13H,6H2,1-2H3.
What are the key properties of methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate?
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate has a molecular weight of 205.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate is sourced from PubChem (CID 131491506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).