5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one

C12H12ClNO2 — CID 13454127

IUPAC5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one
SMILESCC(C)c1c(-c2ccc(Cl)cc2)o[nH]c1=O
InChIInChI=1S/C12H12ClNO2/c1-7(2)10-11(16-14-12(10)15)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,15)
InChIKeyNBQKQZXXERPXOK-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.41
Rot. Bonds2

About 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one

5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one (PubChem CID 13454127) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one
PubChem CID13454127
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one
SMILESCC(C)c1c(-c2ccc(Cl)cc2)o[nH]c1=O
InChIInChI=1S/C12H12ClNO2/c1-7(2)10-11(16-14-12(10)15)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,15)
InChIKeyNBQKQZXXERPXOK-UHFFFAOYSA-N
XLogP3.41
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one (CID 13454127) is 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one is CC(C)c1c(-c2ccc(Cl)cc2)o[nH]c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one?
The InChIKey is NBQKQZXXERPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-7(2)10-11(16-14-12(10)15)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,15).
What are the key properties of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one?
5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one has a molecular weight of 237.69 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one is sourced from PubChem (CID 13454127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).