methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate

C14H13NO3 — CID 151849341

IUPACmethyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CC2=CC=NCC2=O)cc1
InChIInChI=1S/C14H13NO3/c1-18-14(17)11-4-2-10(3-5-11)8-12-6-7-15-9-13(12)16/h2-7H,8-9H2,1H3
InChIKeySIIKIWPSDRKFAJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.60
Rot. Bonds3

About methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate

methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate (PubChem CID 151849341) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate
PubChem CID151849341
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CC2=CC=NCC2=O)cc1
InChIInChI=1S/C14H13NO3/c1-18-14(17)11-4-2-10(3-5-11)8-12-6-7-15-9-13(12)16/h2-7H,8-9H2,1H3
InChIKeySIIKIWPSDRKFAJ-UHFFFAOYSA-N
XLogP1.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate (CID 151849341) is methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate is COC(=O)c1ccc(CC2=CC=NCC2=O)cc1.
What is the InChIKey of methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate?
The InChIKey is SIIKIWPSDRKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-18-14(17)11-4-2-10(3-5-11)8-12-6-7-15-9-13(12)16/h2-7H,8-9H2,1H3.
What are the key properties of methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate?
methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate has a molecular weight of 243.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate is sourced from PubChem (CID 151849341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).