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

C12H13NO3 — CID 134633601

IUPACethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(C)cc1CO
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11-5-9(6-13)8(2)4-10(11)7-14/h4-5,14H,3,7H2,1-2H3
InChIKeyHQASNIPLJHUCQF-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.54
Rot. Bonds3

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

ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate (PubChem CID 134633601) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
PubChem CID134633601
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(C)cc1CO
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11-5-9(6-13)8(2)4-10(11)7-14/h4-5,14H,3,7H2,1-2H3
InChIKeyHQASNIPLJHUCQF-UHFFFAOYSA-N
XLogP1.54
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
CID 134644583
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate?
The IUPAC name of ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate (CID 134633601) is ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate.
What is the SMILES notation for ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate?
The canonical SMILES for ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate is CCOC(=O)c1cc(C#N)c(C)cc1CO.
What is the InChIKey of ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate?
The InChIKey is HQASNIPLJHUCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(15)11-5-9(6-13)8(2)4-10(11)7-14/h4-5,14H,3,7H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate?
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate has a molecular weight of 219.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate is sourced from PubChem (CID 134633601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).