(3-methylphenyl) pyridine-3-carboxylate

C13H11NO2 — CID 532681

IUPAC(3-methylphenyl) pyridine-3-carboxylate
SMILESCc1cccc(OC(=O)c2cccnc2)c1
InChIInChI=1S/C13H11NO2/c1-10-4-2-6-12(8-10)16-13(15)11-5-3-7-14-9-11/h2-9H,1H3
InChIKeyBUSZXQBIIPQKMP-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.61
Rot. Bonds2

About (3-methylphenyl) pyridine-3-carboxylate

(3-methylphenyl) pyridine-3-carboxylate (PubChem CID 532681) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (3-methylphenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) pyridine-3-carboxylate
PubChem CID532681
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name(3-methylphenyl) pyridine-3-carboxylate
SMILESCc1cccc(OC(=O)c2cccnc2)c1
InChIInChI=1S/C13H11NO2/c1-10-4-2-6-12(8-10)16-13(15)11-5-3-7-14-9-11/h2-9H,1H3
InChIKeyBUSZXQBIIPQKMP-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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-methylphenyl) pyridine-3-carboxylate?
The IUPAC name of (3-methylphenyl) pyridine-3-carboxylate (CID 532681) is (3-methylphenyl) pyridine-3-carboxylate.
What is the SMILES notation for (3-methylphenyl) pyridine-3-carboxylate?
The canonical SMILES for (3-methylphenyl) pyridine-3-carboxylate is Cc1cccc(OC(=O)c2cccnc2)c1.
What is the InChIKey of (3-methylphenyl) pyridine-3-carboxylate?
The InChIKey is BUSZXQBIIPQKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10-4-2-6-12(8-10)16-13(15)11-5-3-7-14-9-11/h2-9H,1H3.
What are the key properties of (3-methylphenyl) pyridine-3-carboxylate?
(3-methylphenyl) pyridine-3-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) pyridine-3-carboxylate is sourced from PubChem (CID 532681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).