3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

C18H12ClN3O2 — CID 4791984

IUPAC3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)C(C#N)c1ccccn1
InChIInChI=1S/C18H12ClN3O2/c1-11-16(17(22-24-11)12-6-2-3-7-14(12)19)18(23)13(10-20)15-8-4-5-9-21-15/h2-9,13H,1H3
InChIKeyRZQSSPNGRQGOED-UHFFFAOYSA-N
MW337.77 g/mol
LogP4.19
Rot. Bonds4

About 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 4791984) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID4791984
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)C(C#N)c1ccccn1
InChIInChI=1S/C18H12ClN3O2/c1-11-16(17(22-24-11)12-6-2-3-7-14(12)19)18(23)13(10-20)15-8-4-5-9-21-15/h2-9,13H,1H3
InChIKeyRZQSSPNGRQGOED-UHFFFAOYSA-N
XLogP4.19
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 4791984) is 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is Cc1onc(-c2ccccc2Cl)c1C(=O)C(C#N)c1ccccn1.
What is the InChIKey of 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is RZQSSPNGRQGOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c1-11-16(17(22-24-11)12-6-2-3-7-14(12)19)18(23)13(10-20)15-8-4-5-9-21-15/h2-9,13H,1H3.
What are the key properties of 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 337.77 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 4791984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).