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

C14H13NO3 — CID 59478710

IUPAC[2-(hydroxymethyl)-4-pyridinyl]methyl benzoate
SMILESO=C(OCc1ccnc(CO)c1)c1ccccc1
InChIInChI=1S/C14H13NO3/c16-9-13-8-11(6-7-15-13)10-18-14(17)12-4-2-1-3-5-12/h1-8,16H,9-10H2
InChIKeySIAYLLOXRYMSNQ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.93
Rot. Bonds4

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

[2-(hydroxymethyl)-4-pyridinyl]methyl benzoate (PubChem CID 59478710) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-pyridinyl]methyl benzoate
PubChem CID59478710
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name[2-(hydroxymethyl)-4-pyridinyl]methyl benzoate
SMILESO=C(OCc1ccnc(CO)c1)c1ccccc1
InChIInChI=1S/C14H13NO3/c16-9-13-8-11(6-7-15-13)10-18-14(17)12-4-2-1-3-5-12/h1-8,16H,9-10H2
InChIKeySIAYLLOXRYMSNQ-UHFFFAOYSA-N
XLogP1.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate?
The IUPAC name of [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate (CID 59478710) is [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate.
What is the SMILES notation for [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate?
The canonical SMILES for [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate is O=C(OCc1ccnc(CO)c1)c1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate?
The InChIKey is SIAYLLOXRYMSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-9-13-8-11(6-7-15-13)10-18-14(17)12-4-2-1-3-5-12/h1-8,16H,9-10H2.
What are the key properties of [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate?
[2-(hydroxymethyl)-4-pyridinyl]methyl benzoate has a molecular weight of 243.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-pyridinyl]methyl benzoate is sourced from PubChem (CID 59478710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).