ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate

C12H13NO4 — CID 134642801

IUPACethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)cc(CO)c1OC
InChIInChI=1S/C12H13NO4/c1-3-17-12(15)10-5-8(6-13)4-9(7-14)11(10)16-2/h4-5,14H,3,7H2,1-2H3
InChIKeyOZXOHYOXRONHJK-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.24
Rot. Bonds4

About ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate

ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate (PubChem CID 134642801) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
PubChem CID134642801
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)cc(CO)c1OC
InChIInChI=1S/C12H13NO4/c1-3-17-12(15)10-5-8(6-13)4-9(7-14)11(10)16-2/h4-5,14H,3,7H2,1-2H3
InChIKeyOZXOHYOXRONHJK-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-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513
3-(hydroxymethyl)-5-iodo-4-methoxybenzonitrile
CID 131285018
ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
CID 134655167
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654185

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate?
The IUPAC name of ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate (CID 134642801) is ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate?
The canonical SMILES for ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate is CCOC(=O)c1cc(C#N)cc(CO)c1OC.
What is the InChIKey of ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate?
The InChIKey is OZXOHYOXRONHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-17-12(15)10-5-8(6-13)4-9(7-14)11(10)16-2/h4-5,14H,3,7H2,1-2H3.
What are the key properties of ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate?
ethyl 5-cyano-3-(hydroxymethyl)-2-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 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate is sourced from PubChem (CID 134642801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).