2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate

C14H12N2O4 — CID 19221

IUPAC2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate
SMILESO=C(OCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C14H12N2O4/c17-13(11-3-1-5-15-9-11)19-7-8-20-14(18)12-4-2-6-16-10-12/h1-6,9-10H,7-8H2
InChIKeyLNACTWXLKXAXJI-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.49
Rot. Bonds5

About 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate

2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate (PubChem CID 19221) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate
PubChem CID19221
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate
SMILESO=C(OCCOC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C14H12N2O4/c17-13(11-3-1-5-15-9-11)19-7-8-20-14(18)12-4-2-6-16-10-12/h1-6,9-10H,7-8H2
InChIKeyLNACTWXLKXAXJI-UHFFFAOYSA-N
XLogP1.49
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nicotinic Acid
CID 938
Trigonelline
CID 5570
Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Niceritrol
CID 4476
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Nicotinate
CID 937
Hexyl nicotinate
CID 90202
Chromium nicotinate
CID 9909912
Isopropyl nicotinate
CID 68379

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate?
The IUPAC name of 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate (CID 19221) is 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate is O=C(OCCOC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate?
The InChIKey is LNACTWXLKXAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(11-3-1-5-15-9-11)19-7-8-20-14(18)12-4-2-6-16-10-12/h1-6,9-10H,7-8H2.
What are the key properties of 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate?
2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate is sourced from PubChem (CID 19221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).