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

C11H11NO3 — CID 131589845

IUPACmethyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(CO)c(C#N)cc1C
InChIInChI=1S/C11H11NO3/c1-7-3-8(5-12)9(6-13)4-10(7)11(14)15-2/h3-4,13H,6H2,1-2H3
InChIKeyKWYSAJIIFGTYSV-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.15
Rot. Bonds2

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

methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate (PubChem CID 131589845) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
PubChem CID131589845
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(CO)c(C#N)cc1C
InChIInChI=1S/C11H11NO3/c1-7-3-8(5-12)9(6-13)4-10(7)11(14)15-2/h3-4,13H,6H2,1-2H3
InChIKeyKWYSAJIIFGTYSV-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-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
CID 131273051
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate?
The IUPAC name of methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate (CID 131589845) is methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate is COC(=O)c1cc(CO)c(C#N)cc1C.
What is the InChIKey of methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate?
The InChIKey is KWYSAJIIFGTYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-3-8(5-12)9(6-13)4-10(7)11(14)15-2/h3-4,13H,6H2,1-2H3.
What are the key properties of methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate?
methyl 4-cyano-5-(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 4-cyano-5-(hydroxymethyl)-2-methylbenzoate is sourced from PubChem (CID 131589845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).