5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one

C11H11N3O3 — CID 146425104

IUPAC5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one
SMILESCN1CCOc2cc(-c3n[nH]c(=O)o3)ccc21
InChIInChI=1S/C11H11N3O3/c1-14-4-5-16-9-6-7(2-3-8(9)14)10-12-13-11(15)17-10/h2-3,6H,4-5H2,1H3,(H,13,15)
InChIKeyUYMQTKSGLVTGPQ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.86
Rot. Bonds1

About 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one

5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 146425104) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one
PubChem CID146425104
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one
SMILESCN1CCOc2cc(-c3n[nH]c(=O)o3)ccc21
InChIInChI=1S/C11H11N3O3/c1-14-4-5-16-9-6-7(2-3-8(9)14)10-12-13-11(15)17-10/h2-3,6H,4-5H2,1H3,(H,13,15)
InChIKeyUYMQTKSGLVTGPQ-UHFFFAOYSA-N
XLogP0.86
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-3H-1,3,4-oxadiazol-2-one
CID 146425094
(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 131744784
4-methyl-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 25180102
4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2-oxazol-5-amine
CID 117334117
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 130133273
(5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090310
7-(2-fluoro-4-propan-2-ylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 146618626
5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73025811
3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-ol
CID 83777474
4-methyl-6,7-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazine
CID 176694445
6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-N-phenyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 58346084

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one (CID 146425104) is 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one is CN1CCOc2cc(-c3n[nH]c(=O)o3)ccc21.
What is the InChIKey of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is UYMQTKSGLVTGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-14-4-5-16-9-6-7(2-3-8(9)14)10-12-13-11(15)17-10/h2-3,6H,4-5H2,1H3,(H,13,15).
What are the key properties of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one?
5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 233.23 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).