10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine

C12H11NO3 — CID 22324461

IUPAC10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine
SMILESNCC1=COC2=C(C=CC3=CC=COC32)O1
InChIInChI=1S/C12H11NO3/c13-6-9-7-15-12-10(16-9)4-3-8-2-1-5-14-11(8)12/h1-5,7,11H,6,13H2
InChIKeyOWISKFYABNFEBT-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.45
Rot. Bonds1

About 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine

10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine (PubChem CID 22324461) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine.

Molecular Properties

Compound Name10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine
PubChem CID22324461
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine
SMILESNCC1=COC2=C(C=CC3=CC=COC32)O1
InChIInChI=1S/C12H11NO3/c13-6-9-7-15-12-10(16-9)4-3-8-2-1-5-14-11(8)12/h1-5,7,11H,6,13H2
InChIKeyOWISKFYABNFEBT-UHFFFAOYSA-N
XLogP1.45
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine?
The IUPAC name of 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine (CID 22324461) is 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine.
What is the SMILES notation for 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine?
The canonical SMILES for 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine is NCC1=COC2=C(C=CC3=CC=COC32)O1.
What is the InChIKey of 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine?
The InChIKey is OWISKFYABNFEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c13-6-9-7-15-12-10(16-9)4-3-8-2-1-5-14-11(8)12/h1-5,7,11H,6,13H2.
What are the key properties of 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine?
10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine has a molecular weight of 217.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10aH-pyrano[3,2-h][1,4]benzodioxin-3-ylmethanamine is sourced from PubChem (CID 22324461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).