ethyl 6-(hydroxymethyl)pyridine-2-carboxylate

C9H11NO3 — CID 10921141

IUPACethyl 6-(hydroxymethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CO)n1
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)8-5-3-4-7(6-11)10-8/h3-5,11H,2,6H2,1H3
InChIKeyCDFOARSBQKJGNL-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.75
Rot. Bonds3

About ethyl 6-(hydroxymethyl)pyridine-2-carboxylate

ethyl 6-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 10921141) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 6-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID10921141
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 6-(hydroxymethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CO)n1
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)8-5-3-4-7(6-11)10-8/h3-5,11H,2,6H2,1H3
InChIKeyCDFOARSBQKJGNL-UHFFFAOYSA-N
XLogP0.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(hydroxymethyl)pyridine-2-carboxylate (CID 10921141) is ethyl 6-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(hydroxymethyl)pyridine-2-carboxylate is CCOC(=O)c1cccc(CO)n1.
What is the InChIKey of ethyl 6-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is CDFOARSBQKJGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-13-9(12)8-5-3-4-7(6-11)10-8/h3-5,11H,2,6H2,1H3.
What are the key properties of ethyl 6-(hydroxymethyl)pyridine-2-carboxylate?
ethyl 6-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 10921141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).