2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one

C11H10N2O4 — CID 113404138

IUPAC2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one
SMILESCC1(c2ccc3c(c2)OCO3)OC(N)=NC1=O
InChIInChI=1S/C11H10N2O4/c1-11(9(14)13-10(12)17-11)6-2-3-7-8(4-6)16-5-15-7/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyRFHXTCKFAAVRMC-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.50
Rot. Bonds1

About 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one

2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one (PubChem CID 113404138) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one
PubChem CID113404138
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one
SMILESCC1(c2ccc3c(c2)OCO3)OC(N)=NC1=O
InChIInChI=1S/C11H10N2O4/c1-11(9(14)13-10(12)17-11)6-2-3-7-8(4-6)16-5-15-7/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyRFHXTCKFAAVRMC-UHFFFAOYSA-N
XLogP0.50
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one
CID 101087163
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one
CID 64905844
1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000121
4-amino-5-(1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79962095
5-(1,3-benzodioxol-5-yl)-5-methyl-3-propylimidazolidine-2,4-dione
CID 17396815
[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate
CID 14148544
[1-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842630
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
5-(1,3-benzodioxol-5-yl)-1-butan-2-yl-5-methyl-4H-imidazol-2-amine
CID 79514885
1,3-benzodioxole-5-thiol;methanamine
CID 142820646

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one?
The IUPAC name of 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one (CID 113404138) is 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one.
What is the SMILES notation for 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one?
The canonical SMILES for 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one is CC1(c2ccc3c(c2)OCO3)OC(N)=NC1=O.
What is the InChIKey of 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one?
The InChIKey is RFHXTCKFAAVRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-11(9(14)13-10(12)17-11)6-2-3-7-8(4-6)16-5-15-7/h2-4H,5H2,1H3,(H2,12,13,14).
What are the key properties of 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one?
2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one has a molecular weight of 234.21 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one is sourced from PubChem (CID 113404138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).