5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one

C13H14N2O3 — CID 155669899

IUPAC5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one
SMILESCCCc1[nH]c(=O)oc1-c1cc(C(C)=O)ccn1
InChIInChI=1S/C13H14N2O3/c1-3-4-10-12(18-13(17)15-10)11-7-9(8(2)16)5-6-14-11/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyDKTNUJFNRBNBIK-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.18
Rot. Bonds4

About 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one

5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one (PubChem CID 155669899) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one
PubChem CID155669899
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one
SMILESCCCc1[nH]c(=O)oc1-c1cc(C(C)=O)ccn1
InChIInChI=1S/C13H14N2O3/c1-3-4-10-12(18-13(17)15-10)11-7-9(8(2)16)5-6-14-11/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyDKTNUJFNRBNBIK-UHFFFAOYSA-N
XLogP2.18
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one?
The IUPAC name of 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one (CID 155669899) is 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one is CCCc1[nH]c(=O)oc1-c1cc(C(C)=O)ccn1.
What is the InChIKey of 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one?
The InChIKey is DKTNUJFNRBNBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-4-10-12(18-13(17)15-10)11-7-9(8(2)16)5-6-14-11/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one?
5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one has a molecular weight of 246.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-2-pyridinyl)-4-propyl-3H-1,3-oxazol-2-one is sourced from PubChem (CID 155669899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).