methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate

C12H13NO3 — CID 134613707

IUPACmethyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
SMILESCCc1c(C#N)cc(C(=O)OC)cc1CO
InChIInChI=1S/C12H13NO3/c1-3-11-9(6-13)4-8(12(15)16-2)5-10(11)7-14/h4-5,14H,3,7H2,1-2H3
InChIKeyCMGKGEILQDUTNZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.40
Rot. Bonds3

About methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate

methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate (PubChem CID 134613707) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
PubChem CID134613707
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
SMILESCCc1c(C#N)cc(C(=O)OC)cc1CO
InChIInChI=1S/C12H13NO3/c1-3-11-9(6-13)4-8(12(15)16-2)5-10(11)7-14/h4-5,14H,3,7H2,1-2H3
InChIKeyCMGKGEILQDUTNZ-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647122
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate?
The IUPAC name of methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate (CID 134613707) is methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate is CCc1c(C#N)cc(C(=O)OC)cc1CO.
What is the InChIKey of methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate?
The InChIKey is CMGKGEILQDUTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-11-9(6-13)4-8(12(15)16-2)5-10(11)7-14/h4-5,14H,3,7H2,1-2H3.
What are the key properties of methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate?
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 134613707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).