3-methyl-5-(oxan-4-yl)-1,2-oxazole

C9H13NO2 — CID 116869005

IUPAC3-methyl-5-(oxan-4-yl)-1,2-oxazole
SMILESCc1cc(C2CCOCC2)on1
InChIInChI=1S/C9H13NO2/c1-7-6-9(12-10-7)8-2-4-11-5-3-8/h6,8H,2-5H2,1H3
InChIKeyDYCPYTPNQVPYAW-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.88
Rot. Bonds1

About 3-methyl-5-(oxan-4-yl)-1,2-oxazole

3-methyl-5-(oxan-4-yl)-1,2-oxazole (PubChem CID 116869005) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-5-(oxan-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-(oxan-4-yl)-1,2-oxazole
PubChem CID116869005
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-methyl-5-(oxan-4-yl)-1,2-oxazole
SMILESCc1cc(C2CCOCC2)on1
InChIInChI=1S/C9H13NO2/c1-7-6-9(12-10-7)8-2-4-11-5-3-8/h6,8H,2-5H2,1H3
InChIKeyDYCPYTPNQVPYAW-UHFFFAOYSA-N
XLogP1.88
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxan-4-yl)-1,2-oxazole?
The IUPAC name of 3-methyl-5-(oxan-4-yl)-1,2-oxazole (CID 116869005) is 3-methyl-5-(oxan-4-yl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-(oxan-4-yl)-1,2-oxazole?
The canonical SMILES for 3-methyl-5-(oxan-4-yl)-1,2-oxazole is Cc1cc(C2CCOCC2)on1.
What is the InChIKey of 3-methyl-5-(oxan-4-yl)-1,2-oxazole?
The InChIKey is DYCPYTPNQVPYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-6-9(12-10-7)8-2-4-11-5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of 3-methyl-5-(oxan-4-yl)-1,2-oxazole?
3-methyl-5-(oxan-4-yl)-1,2-oxazole has a molecular weight of 167.21 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxan-4-yl)-1,2-oxazole is sourced from PubChem (CID 116869005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).