(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate

C15H12N2O3 — CID 17444587

IUPAC(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)Oc1ccccc1C#N
InChIInChI=1S/C15H12N2O3/c1-2-19-14-12(7-5-9-17-14)15(18)20-13-8-4-3-6-11(13)10-16/h3-9H,2H2,1H3
InChIKeyHLRDIOBPFFUABD-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.57
Rot. Bonds4

About (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate

(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate (PubChem CID 17444587) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate
PubChem CID17444587
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)Oc1ccccc1C#N
InChIInChI=1S/C15H12N2O3/c1-2-19-14-12(7-5-9-17-14)15(18)20-13-8-4-3-6-11(13)10-16/h3-9H,2H2,1H3
InChIKeyHLRDIOBPFFUABD-UHFFFAOYSA-N
XLogP2.57
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl 2-ethoxypyridine-3-carboxylate
CID 7913806
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
N-(3-cyanothiophen-2-yl)-2-ethoxypyridine-3-carboxamide
CID 26187236
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
ethyl 2-[(3-cyano-2-pyridinyl)oxy]acetate
CID 134128969
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 17436354
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 16524364
(2-benzamido-2-oxoethyl) 2-ethoxypyridine-3-carboxylate
CID 7998156
2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
ethyl 2-(2-bromophenoxy)pyridine-3-carboxylate
CID 24705692
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate?
The IUPAC name of (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate (CID 17444587) is (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)Oc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate?
The InChIKey is HLRDIOBPFFUABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-2-19-14-12(7-5-9-17-14)15(18)20-13-8-4-3-6-11(13)10-16/h3-9H,2H2,1H3.
What are the key properties of (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate?
(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 17444587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).