2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

C14H19NO3 — CID 101134236

IUPAC2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCc1nc2c(o1)CC(C1CCOCC1)CC2=O
InChIInChI=1S/C14H19NO3/c1-2-13-15-14-11(16)7-10(8-12(14)18-13)9-3-5-17-6-4-9/h9-10H,2-8H2,1H3
InChIKeyGFCKOBHIHSUAFS-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.41
Rot. Bonds2

About 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 101134236) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID101134236
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCc1nc2c(o1)CC(C1CCOCC1)CC2=O
InChIInChI=1S/C14H19NO3/c1-2-13-15-14-11(16)7-10(8-12(14)18-13)9-3-5-17-6-4-9/h9-10H,2-8H2,1H3
InChIKeyGFCKOBHIHSUAFS-UHFFFAOYSA-N
XLogP2.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 101134236) is 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is CCc1nc2c(o1)CC(C1CCOCC1)CC2=O.
What is the InChIKey of 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is GFCKOBHIHSUAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-13-15-14-11(16)7-10(8-12(14)18-13)9-3-5-17-6-4-9/h9-10H,2-8H2,1H3.
What are the key properties of 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 249.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(oxan-4-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 101134236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).