1,4-benzodioxin-3-amine

C8H7NO2 — CID 69264679

IUPAC1,4-benzodioxin-3-amine
SMILESNC1=COc2ccccc2O1
InChIInChI=1S/C8H7NO2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,9H2
InChIKeyYGEIEDQEXUKJJA-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.22
Rot. Bonds

About 1,4-benzodioxin-3-amine

1,4-benzodioxin-3-amine (PubChem CID 69264679) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 1,4-benzodioxin-3-amine.

Molecular Properties

Compound Name1,4-benzodioxin-3-amine
PubChem CID69264679
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name1,4-benzodioxin-3-amine
SMILESNC1=COc2ccccc2O1
InChIInChI=1S/C8H7NO2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,9H2
InChIKeyYGEIEDQEXUKJJA-UHFFFAOYSA-N
XLogP1.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzodioxin-3-amine?
The IUPAC name of 1,4-benzodioxin-3-amine (CID 69264679) is 1,4-benzodioxin-3-amine.
What is the SMILES notation for 1,4-benzodioxin-3-amine?
The canonical SMILES for 1,4-benzodioxin-3-amine is NC1=COc2ccccc2O1.
What is the InChIKey of 1,4-benzodioxin-3-amine?
The InChIKey is YGEIEDQEXUKJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,9H2.
What are the key properties of 1,4-benzodioxin-3-amine?
1,4-benzodioxin-3-amine has a molecular weight of 149.15 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodioxin-3-amine is sourced from PubChem (CID 69264679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).