(3,5-dimethylphenyl) pyridine-3-carboxylate

C14H13NO2 — CID 881025

IUPAC(3,5-dimethylphenyl) pyridine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13NO2/c1-10-6-11(2)8-13(7-10)17-14(16)12-4-3-5-15-9-12/h3-9H,1-2H3
InChIKeyPNKYYSDVRPSGKB-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.92
Rot. Bonds2

About (3,5-dimethylphenyl) pyridine-3-carboxylate

(3,5-dimethylphenyl) pyridine-3-carboxylate (PubChem CID 881025) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3,5-dimethylphenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) pyridine-3-carboxylate
PubChem CID881025
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(3,5-dimethylphenyl) pyridine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13NO2/c1-10-6-11(2)8-13(7-10)17-14(16)12-4-3-5-15-9-12/h3-9H,1-2H3
InChIKeyPNKYYSDVRPSGKB-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) pyridine-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) pyridine-3-carboxylate (CID 881025) is (3,5-dimethylphenyl) pyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) pyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) pyridine-3-carboxylate is Cc1cc(C)cc(OC(=O)c2cccnc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) pyridine-3-carboxylate?
The InChIKey is PNKYYSDVRPSGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-6-11(2)8-13(7-10)17-14(16)12-4-3-5-15-9-12/h3-9H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) pyridine-3-carboxylate?
(3,5-dimethylphenyl) pyridine-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) pyridine-3-carboxylate is sourced from PubChem (CID 881025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).