methyl 3-pyridin-3-ylbenzoate

C13H11NO2 — CID 4133188

IUPACmethyl 3-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C13H11NO2/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12/h2-9H,1H3
InChIKeyHLFKAFNNGCVRIQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.54
Rot. Bonds2

About methyl 3-pyridin-3-ylbenzoate

methyl 3-pyridin-3-ylbenzoate (PubChem CID 4133188) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 3-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-pyridin-3-ylbenzoate
PubChem CID4133188
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl 3-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C13H11NO2/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12/h2-9H,1H3
InChIKeyHLFKAFNNGCVRIQ-UHFFFAOYSA-N
XLogP2.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-3-ylbenzoate?
The IUPAC name of methyl 3-pyridin-3-ylbenzoate (CID 4133188) is methyl 3-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 3-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 3-pyridin-3-ylbenzoate is COC(=O)c1cccc(-c2cccnc2)c1.
What is the InChIKey of methyl 3-pyridin-3-ylbenzoate?
The InChIKey is HLFKAFNNGCVRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12/h2-9H,1H3.
What are the key properties of methyl 3-pyridin-3-ylbenzoate?
methyl 3-pyridin-3-ylbenzoate has a molecular weight of 213.24 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-3-ylbenzoate is sourced from PubChem (CID 4133188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).