1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one

C12H14N2O3 — CID 545372

IUPAC1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc2nonc2c1
InChIInChI=1S/C12H14N2O3/c1-12(2,3)11(15)7-16-8-4-5-9-10(6-8)14-17-13-9/h4-6H,7H2,1-3H3
InChIKeyVVDLTUZGBFOAKJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.22
Rot. Bonds3

About 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one

1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one (PubChem CID 545372) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one
PubChem CID545372
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc2nonc2c1
InChIInChI=1S/C12H14N2O3/c1-12(2,3)11(15)7-16-8-4-5-9-10(6-8)14-17-13-9/h4-6H,7H2,1-3H3
InChIKeyVVDLTUZGBFOAKJ-UHFFFAOYSA-N
XLogP2.22
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
5-propoxy-2,1,3-benzoxadiazole
CID 142905316
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
5-(2-bromoethoxy)-2,1,3-benzoxadiazole
CID 19045351
1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
CID 62784864
1-[3-(methoxymethyl)phenoxy]-3,3-dimethylbutan-2-one
CID 63986983
ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
CID 2821817
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
CID 2358385
2-quinoxalin-6-yloxyacetate
CID 3520024
2-phenazin-2-yloxyacetic acid
CID 97034009

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one (CID 545372) is 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1ccc2nonc2c1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one?
The InChIKey is VVDLTUZGBFOAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,3)11(15)7-16-8-4-5-9-10(6-8)14-17-13-9/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one?
1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 545372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).