benzyl pyridine-3-carboxylate

C13H11NO2 — CID 7191

💊View drug profile → benzyl nicotinate
IUPACbenzyl pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cccnc1
InChIInChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyKVYGGMBOZFWZBQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.44
Rot. Bonds3

About benzyl pyridine-3-carboxylate

benzyl pyridine-3-carboxylate (PubChem CID 7191) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is benzyl pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl pyridine-3-carboxylate
PubChem CID7191
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namebenzyl pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cccnc1
InChIInChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyKVYGGMBOZFWZBQ-UHFFFAOYSA-N
XLogP2.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Nicotinic Acid
CID 938
Trigonelline
CID 5570
Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Dipropyl isocinchomeronate
CID 8693
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Nicametate
CID 71650
Nicotinate
CID 937
Niacin sodium
CID 23687810

Frequently Asked Questions

What is the IUPAC name of benzyl pyridine-3-carboxylate?
The IUPAC name of benzyl pyridine-3-carboxylate (CID 7191) is benzyl pyridine-3-carboxylate.
What is the SMILES notation for benzyl pyridine-3-carboxylate?
The canonical SMILES for benzyl pyridine-3-carboxylate is O=C(OCc1ccccc1)c1cccnc1.
What is the InChIKey of benzyl pyridine-3-carboxylate?
The InChIKey is KVYGGMBOZFWZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of benzyl pyridine-3-carboxylate?
benzyl pyridine-3-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyridine-3-carboxylate is sourced from PubChem (CID 7191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).