6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one

C12H14N2O2 — CID 116925346

IUPAC6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CC3CNC3)ccc21
InChIInChI=1S/C12H14N2O2/c1-14-10-3-2-8(4-9-6-13-7-9)5-11(10)16-12(14)15/h2-3,5,9,13H,4,6-7H2,1H3
InChIKeyMJHAKRHOCMYGPR-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.89
Rot. Bonds2

About 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one

6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116925346) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116925346
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CC3CNC3)ccc21
InChIInChI=1S/C12H14N2O2/c1-14-10-3-2-8(4-9-6-13-7-9)5-11(10)16-12(14)15/h2-3,5,9,13H,4,6-7H2,1H3
InChIKeyMJHAKRHOCMYGPR-UHFFFAOYSA-N
XLogP0.89
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one
CID 82498141
3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
CID 115119054
3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
CID 115208617
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
CID 115210603
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
1-cyclopentyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
CID 110775565

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one (CID 116925346) is 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CC3CNC3)ccc21.
What is the InChIKey of 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MJHAKRHOCMYGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14-10-3-2-8(4-9-6-13-7-9)5-11(10)16-12(14)15/h2-3,5,9,13H,4,6-7H2,1H3.
What are the key properties of 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one?
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 218.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116925346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).