methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate

C11H11NO3 — CID 131490749

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

About methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate

methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate (PubChem CID 131490749) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
PubChem CID131490749
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
SMILESCOC(=O)c1cc(C#N)c(C)c(CO)c1
InChIInChI=1S/C11H11NO3/c1-7-9(5-12)3-8(11(14)15-2)4-10(7)6-13/h3-4,13H,6H2,1-2H3
InChIKeyVWNQIWUNXNJWKE-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 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
methyl 3-amino-5-cyano-4-methylbenzoate
CID 162342400
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
CID 131531228
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate?
The IUPAC name of methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate (CID 131490749) is methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate?
The canonical SMILES for methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate is COC(=O)c1cc(C#N)c(C)c(CO)c1.
What is the InChIKey of methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate?
The InChIKey is VWNQIWUNXNJWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-9(5-12)3-8(11(14)15-2)4-10(7)6-13/h3-4,13H,6H2,1-2H3.
What are the key properties of methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate?
methyl 3-cyano-5-(hydroxymethyl)-4-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-5-(hydroxymethyl)-4-methylbenzoate is sourced from PubChem (CID 131490749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).