ethyl 3-cyano-4-hydroxy-5-methoxybenzoate

C11H11NO4 — CID 134644106

IUPACethyl 3-cyano-4-hydroxy-5-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(O)c(OC)c1
InChIInChI=1S/C11H11NO4/c1-3-16-11(14)7-4-8(6-12)10(13)9(5-7)15-2/h4-5,13H,3H2,1-2H3
InChIKeyXONZQEAJQNUPEK-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.45
Rot. Bonds3

About ethyl 3-cyano-4-hydroxy-5-methoxybenzoate

ethyl 3-cyano-4-hydroxy-5-methoxybenzoate (PubChem CID 134644106) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 3-cyano-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-hydroxy-5-methoxybenzoate
PubChem CID134644106
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 3-cyano-4-hydroxy-5-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(O)c(OC)c1
InChIInChI=1S/C11H11NO4/c1-3-16-11(14)7-4-8(6-12)10(13)9(5-7)15-2/h4-5,13H,3H2,1-2H3
InChIKeyXONZQEAJQNUPEK-UHFFFAOYSA-N
XLogP1.45
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-hydroxy-5-methoxybenzoate?
The IUPAC name of ethyl 3-cyano-4-hydroxy-5-methoxybenzoate (CID 134644106) is ethyl 3-cyano-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for ethyl 3-cyano-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for ethyl 3-cyano-4-hydroxy-5-methoxybenzoate is CCOC(=O)c1cc(C#N)c(O)c(OC)c1.
What is the InChIKey of ethyl 3-cyano-4-hydroxy-5-methoxybenzoate?
The InChIKey is XONZQEAJQNUPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-16-11(14)7-4-8(6-12)10(13)9(5-7)15-2/h4-5,13H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-4-hydroxy-5-methoxybenzoate?
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate has a molecular weight of 221.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 134644106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).