3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one

C12H13NO3 — CID 114763755

IUPAC3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one
SMILESCC(C)Oc1ccc(C2=NOC(=O)C2)cc1
InChIInChI=1S/C12H13NO3/c1-8(2)15-10-5-3-9(4-6-10)11-7-12(14)16-13-11/h3-6,8H,7H2,1-2H3
InChIKeyMMWABSFQEDAPQE-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.12
Rot. Bonds3

About 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one

3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one (PubChem CID 114763755) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one
PubChem CID114763755
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one
SMILESCC(C)Oc1ccc(C2=NOC(=O)C2)cc1
InChIInChI=1S/C12H13NO3/c1-8(2)15-10-5-3-9(4-6-10)11-7-12(14)16-13-11/h3-6,8H,7H2,1-2H3
InChIKeyMMWABSFQEDAPQE-UHFFFAOYSA-N
XLogP2.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one (CID 114763755) is 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one is CC(C)Oc1ccc(C2=NOC(=O)C2)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one?
The InChIKey is MMWABSFQEDAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)15-10-5-3-9(4-6-10)11-7-12(14)16-13-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one?
3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one has a molecular weight of 219.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 114763755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).