methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate

C14H13NO3 — CID 66545096

IUPACmethyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CO)cn2)cc1
InChIInChI=1S/C14H13NO3/c1-18-14(17)12-5-3-11(4-6-12)13-7-2-10(9-16)8-15-13/h2-8,16H,9H2,1H3
InChIKeyLDDGTWKKGGTSIS-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.03
Rot. Bonds3

About methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate

methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate (PubChem CID 66545096) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate
PubChem CID66545096
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CO)cn2)cc1
InChIInChI=1S/C14H13NO3/c1-18-14(17)12-5-3-11(4-6-12)13-7-2-10(9-16)8-15-13/h2-8,16H,9H2,1H3
InChIKeyLDDGTWKKGGTSIS-UHFFFAOYSA-N
XLogP2.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate (CID 66545096) is methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccc(CO)cn2)cc1.
What is the InChIKey of methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate?
The InChIKey is LDDGTWKKGGTSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-18-14(17)12-5-3-11(4-6-12)13-7-2-10(9-16)8-15-13/h2-8,16H,9H2,1H3.
What are the key properties of methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate?
methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate has a molecular weight of 243.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(hydroxymethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 66545096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).