3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile

C16H14ClN3O2 — CID 84593922

IUPAC3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCC(C)Oc1ncc(C(=O)C(C#N)c2ccccn2)cc1Cl
InChIInChI=1S/C16H14ClN3O2/c1-10(2)22-16-13(17)7-11(9-20-16)15(21)12(8-18)14-5-3-4-6-19-14/h3-7,9-10,12H,1-2H3
InChIKeyBSMADIFVIWXIEN-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.41
Rot. Bonds5

About 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 84593922) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID84593922
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCC(C)Oc1ncc(C(=O)C(C#N)c2ccccn2)cc1Cl
InChIInChI=1S/C16H14ClN3O2/c1-10(2)22-16-13(17)7-11(9-20-16)15(21)12(8-18)14-5-3-4-6-19-14/h3-7,9-10,12H,1-2H3
InChIKeyBSMADIFVIWXIEN-UHFFFAOYSA-N
XLogP3.41
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 84593922) is 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile is CC(C)Oc1ncc(C(=O)C(C#N)c2ccccn2)cc1Cl.
What is the InChIKey of 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is BSMADIFVIWXIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10(2)22-16-13(17)7-11(9-20-16)15(21)12(8-18)14-5-3-4-6-19-14/h3-7,9-10,12H,1-2H3.
What are the key properties of 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 315.76 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 84593922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).