ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate

C12H13NO4 — CID 134641477

IUPACethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
SMILESCCOC(=O)c1c(CO)ccc(OC)c1C#N
InChIInChI=1S/C12H13NO4/c1-3-17-12(15)11-8(7-14)4-5-10(16-2)9(11)6-13/h4-5,14H,3,7H2,1-2H3
InChIKeyAVDYMKXAXZQPQY-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.24
Rot. Bonds4

About ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate

ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate (PubChem CID 134641477) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
PubChem CID134641477
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
SMILESCCOC(=O)c1c(CO)ccc(OC)c1C#N
InChIInChI=1S/C12H13NO4/c1-3-17-12(15)11-8(7-14)4-5-10(16-2)9(11)6-13/h4-5,14H,3,7H2,1-2H3
InChIKeyAVDYMKXAXZQPQY-UHFFFAOYSA-N
XLogP1.24
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134641455
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate?
The IUPAC name of ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate (CID 134641477) is ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate.
What is the SMILES notation for ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate?
The canonical SMILES for ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate is CCOC(=O)c1c(CO)ccc(OC)c1C#N.
What is the InChIKey of ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate?
The InChIKey is AVDYMKXAXZQPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-17-12(15)11-8(7-14)4-5-10(16-2)9(11)6-13/h4-5,14H,3,7H2,1-2H3.
What are the key properties of ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate?
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate has a molecular weight of 235.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate is sourced from PubChem (CID 134641477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).