methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate

C12H13NO3 — CID 134613772

IUPACmethyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
SMILESCCc1c(C(=O)OC)ccc(CO)c1C#N
InChIInChI=1S/C12H13NO3/c1-3-9-10(12(15)16-2)5-4-8(7-14)11(9)6-13/h4-5,14H,3,7H2,1-2H3
InChIKeyZCIUJBIBPINEJH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.40
Rot. Bonds3

About methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate

methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate (PubChem CID 134613772) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
PubChem CID134613772
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
SMILESCCc1c(C(=O)OC)ccc(CO)c1C#N
InChIInChI=1S/C12H13NO3/c1-3-9-10(12(15)16-2)5-4-8(7-14)11(9)6-13/h4-5,14H,3,7H2,1-2H3
InChIKeyZCIUJBIBPINEJH-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 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 4-bromo-2-cyano-3-(hydroxymethyl)benzoate
CID 131274872
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 2-cyano-3-hydroxy-6-(hydroxymethyl)benzoate
CID 131531958
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate?
The IUPAC name of methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate (CID 134613772) is methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate is CCc1c(C(=O)OC)ccc(CO)c1C#N.
What is the InChIKey of methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate?
The InChIKey is ZCIUJBIBPINEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-9-10(12(15)16-2)5-4-8(7-14)11(9)6-13/h4-5,14H,3,7H2,1-2H3.
What are the key properties of methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate?
methyl 3-cyano-2-ethyl-4-(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-2-ethyl-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 134613772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).