3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one

C12H14N2O2 — CID 116822041

IUPAC3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one
SMILESCC1CC(c2ccc3oc(=O)n(C)c3c2)N1
InChIInChI=1S/C12H14N2O2/c1-7-5-9(13-7)8-3-4-11-10(6-8)14(2)12(15)16-11/h3-4,6-7,9,13H,5H2,1-2H3
InChIKeyVOYDITBGAFJKOO-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.55
Rot. Bonds1

About 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one

3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one (PubChem CID 116822041) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one
PubChem CID116822041
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one
SMILESCC1CC(c2ccc3oc(=O)n(C)c3c2)N1
InChIInChI=1S/C12H14N2O2/c1-7-5-9(13-7)8-3-4-11-10(6-8)14(2)12(15)16-11/h3-4,6-7,9,13H,5H2,1-2H3
InChIKeyVOYDITBGAFJKOO-UHFFFAOYSA-N
XLogP1.55
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one (CID 116822041) is 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one is CC1CC(c2ccc3oc(=O)n(C)c3c2)N1.
What is the InChIKey of 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is VOYDITBGAFJKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-5-9(13-7)8-3-4-11-10(6-8)14(2)12(15)16-11/h3-4,6-7,9,13H,5H2,1-2H3.
What are the key properties of 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one?
3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 218.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 116822041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).