1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone

C13H13NO3 — CID 118567262

IUPAC1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1c(C)noc1-c1ccc(CO)cc1
InChIInChI=1S/C13H13NO3/c1-8-12(9(2)16)13(17-14-8)11-5-3-10(7-15)4-6-11/h3-6,15H,7H2,1-2H3
InChIKeyHBXBOGRBXJZPFV-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.34
Rot. Bonds3

About 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone

1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone (PubChem CID 118567262) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone
PubChem CID118567262
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1c(C)noc1-c1ccc(CO)cc1
InChIInChI=1S/C13H13NO3/c1-8-12(9(2)16)13(17-14-8)11-5-3-10(7-15)4-6-11/h3-6,15H,7H2,1-2H3
InChIKeyHBXBOGRBXJZPFV-UHFFFAOYSA-N
XLogP2.34
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone (CID 118567262) is 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone is CC(=O)c1c(C)noc1-c1ccc(CO)cc1.
What is the InChIKey of 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone?
The InChIKey is HBXBOGRBXJZPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-12(9(2)16)13(17-14-8)11-5-3-10(7-15)4-6-11/h3-6,15H,7H2,1-2H3.
What are the key properties of 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone?
1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone has a molecular weight of 231.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 118567262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).