ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate

C11H11NO4 — CID 134644813

IUPACethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(CO)c1O
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9-7(5-12)3-4-8(6-13)10(9)14/h3-4,13-14H,2,6H2,1H3
InChIKeyIUUYCLYQCQZPDY-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.93
Rot. Bonds3

About ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate

ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate (PubChem CID 134644813) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
PubChem CID134644813
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(CO)c1O
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9-7(5-12)3-4-8(6-13)10(9)14/h3-4,13-14H,2,6H2,1H3
InChIKeyIUUYCLYQCQZPDY-UHFFFAOYSA-N
XLogP0.93
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 5-cyano-3-hydroxy-2-methylpyridine-4-carboxylate
CID 15599062

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate (CID 134644813) is ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate is CCOC(=O)c1c(C#N)ccc(CO)c1O.
What is the InChIKey of ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate?
The InChIKey is IUUYCLYQCQZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-11(15)9-7(5-12)3-4-8(6-13)10(9)14/h3-4,13-14H,2,6H2,1H3.
What are the key properties of ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate?
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate has a molecular weight of 221.21 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 134644813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).