[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate

C12H12ClNO3 — CID 102202225

IUPAC[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1CN=C(c2cccc(Cl)c2)O1
InChIInChI=1S/C12H12ClNO3/c1-8(15)16-7-11-6-14-12(17-11)9-3-2-4-10(13)5-9/h2-5,11H,6-7H2,1H3
InChIKeyOIZQQNLDBKMAAA-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.05
Rot. Bonds3

About [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate

[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate (PubChem CID 102202225) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
PubChem CID102202225
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1CN=C(c2cccc(Cl)c2)O1
InChIInChI=1S/C12H12ClNO3/c1-8(15)16-7-11-6-14-12(17-11)9-3-2-4-10(13)5-9/h2-5,11H,6-7H2,1H3
InChIKeyOIZQQNLDBKMAAA-UHFFFAOYSA-N
XLogP2.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
The IUPAC name of [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate (CID 102202225) is [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
The canonical SMILES for [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate is CC(=O)OCC1CN=C(c2cccc(Cl)c2)O1.
What is the InChIKey of [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
The InChIKey is OIZQQNLDBKMAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-8(15)16-7-11-6-14-12(17-11)9-3-2-4-10(13)5-9/h2-5,11H,6-7H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate has a molecular weight of 253.69 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 102202225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).