3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one

C11H11NO3 — CID 162164289

IUPAC3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one
SMILESCc1ccc(Cc2noc(=O)o2)cc1C
InChIInChI=1S/C11H11NO3/c1-7-3-4-9(5-8(7)2)6-10-12-15-11(13)14-10/h3-5H,6H2,1-2H3
InChIKeyZMXLZEAEOYVBQD-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.84
Rot. Bonds2

About 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one

3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one (PubChem CID 162164289) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one
PubChem CID162164289
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one
SMILESCc1ccc(Cc2noc(=O)o2)cc1C
InChIInChI=1S/C11H11NO3/c1-7-3-4-9(5-8(7)2)6-10-12-15-11(13)14-10/h3-5H,6H2,1-2H3
InChIKeyZMXLZEAEOYVBQD-UHFFFAOYSA-N
XLogP1.84
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-hydroxyphenyl)methyl]-1,4,2-dioxazol-5-one
CID 142619123
5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 45496455
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62538489
3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
CID 103095583
2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55087095
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62538490
2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55124583
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344782
(1R)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 94893179
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 55133173
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62901278

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one (CID 162164289) is 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one is Cc1ccc(Cc2noc(=O)o2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one?
The InChIKey is ZMXLZEAEOYVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-3-4-9(5-8(7)2)6-10-12-15-11(13)14-10/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one?
3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one has a molecular weight of 205.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one is sourced from PubChem (CID 162164289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).