(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate

C12H16N2O4 — CID 89400218

IUPAC(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate
SMILESCC(=O)OCC1COc2c(N)c(C)cc(N)c2O1
InChIInChI=1S/C12H16N2O4/c1-6-3-9(13)11-12(10(6)14)17-5-8(18-11)4-16-7(2)15/h3,8H,4-5,13-14H2,1-2H3
InChIKeyPXTRKHHTESXDQE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.86
Rot. Bonds2

About (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate

(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate (PubChem CID 89400218) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate.

Molecular Properties

Compound Name(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate
PubChem CID89400218
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate
SMILESCC(=O)OCC1COc2c(N)c(C)cc(N)c2O1
InChIInChI=1S/C12H16N2O4/c1-6-3-9(13)11-12(10(6)14)17-5-8(18-11)4-16-7(2)15/h3,8H,4-5,13-14H2,1-2H3
InChIKeyPXTRKHHTESXDQE-UHFFFAOYSA-N
XLogP0.86
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate?
The IUPAC name of (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate (CID 89400218) is (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate.
What is the SMILES notation for (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate?
The canonical SMILES for (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate is CC(=O)OCC1COc2c(N)c(C)cc(N)c2O1.
What is the InChIKey of (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate?
The InChIKey is PXTRKHHTESXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6-3-9(13)11-12(10(6)14)17-5-8(18-11)4-16-7(2)15/h3,8H,4-5,13-14H2,1-2H3.
What are the key properties of (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate?
(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate has a molecular weight of 252.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate is sourced from PubChem (CID 89400218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).