6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C12H13N3O3 — CID 81170517

IUPAC6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCc1ccon1)OCCO2
InChIInChI=1S/C12H13N3O3/c13-9-5-11-12(17-4-3-16-11)6-10(9)14-7-8-1-2-18-15-8/h1-2,5-6,14H,3-4,7,13H2
InChIKeyXGUIERIUGDAMTH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.64
Rot. Bonds3

About 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 81170517) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID81170517
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCc1ccon1)OCCO2
InChIInChI=1S/C12H13N3O3/c13-9-5-11-12(17-4-3-16-11)6-10(9)14-7-8-1-2-18-15-8/h1-2,5-6,14H,3-4,7,13H2
InChIKeyXGUIERIUGDAMTH-UHFFFAOYSA-N
XLogP1.64
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 81170517) is 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1NCc1ccon1)OCCO2.
What is the InChIKey of 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is XGUIERIUGDAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-9-5-11-12(17-4-3-16-11)6-10(9)14-7-8-1-2-18-15-8/h1-2,5-6,14H,3-4,7,13H2.
What are the key properties of 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 247.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 81170517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).