ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate

C16H16N2O4 — CID 1042735

IUPACethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1-c1cccnc1C(=O)OCC
InChIInChI=1S/C16H16N2O4/c1-3-21-15(19)13-11(7-5-9-17-13)12-8-6-10-18-14(12)16(20)22-4-2/h5-10H,3-4H2,1-2H3
InChIKeyHEGBVRFVXKHQBL-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate

ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate (PubChem CID 1042735) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
PubChem CID1042735
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1-c1cccnc1C(=O)OCC
InChIInChI=1S/C16H16N2O4/c1-3-21-15(19)13-11(7-5-9-17-13)12-8-6-10-18-14(12)16(20)22-4-2/h5-10H,3-4H2,1-2H3
InChIKeyHEGBVRFVXKHQBL-UHFFFAOYSA-N
XLogP2.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate (CID 1042735) is ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate is CCOC(=O)c1ncccc1-c1cccnc1C(=O)OCC.
What is the InChIKey of ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate?
The InChIKey is HEGBVRFVXKHQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-21-15(19)13-11(7-5-9-17-13)12-8-6-10-18-14(12)16(20)22-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate?
ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 1042735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).