6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile

C12H15N3O — CID 14244757

IUPAC6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile
SMILESCCOC1=NC(C#N)(C#N)CC=C1C(C)C
InChIInChI=1S/C12H15N3O/c1-4-16-11-10(9(2)3)5-6-12(7-13,8-14)15-11/h5,9H,4,6H2,1-3H3
InChIKeyLWNUTPDAGIVKFI-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.19
Rot. Bonds2

About 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile

6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile (PubChem CID 14244757) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile.

Molecular Properties

Compound Name6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile
PubChem CID14244757
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile
SMILESCCOC1=NC(C#N)(C#N)CC=C1C(C)C
InChIInChI=1S/C12H15N3O/c1-4-16-11-10(9(2)3)5-6-12(7-13,8-14)15-11/h5,9H,4,6H2,1-3H3
InChIKeyLWNUTPDAGIVKFI-UHFFFAOYSA-N
XLogP2.19
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile?
The IUPAC name of 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile (CID 14244757) is 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile.
What is the SMILES notation for 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile?
The canonical SMILES for 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile is CCOC1=NC(C#N)(C#N)CC=C1C(C)C.
What is the InChIKey of 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile?
The InChIKey is LWNUTPDAGIVKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-4-16-11-10(9(2)3)5-6-12(7-13,8-14)15-11/h5,9H,4,6H2,1-3H3.
What are the key properties of 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile?
6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-propan-2-yl-3H-pyridine-2,2-dicarbonitrile is sourced from PubChem (CID 14244757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).