6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C13H10Br3NO3 — CID 62085901

IUPAC6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESBrc1cc2c(cc1NCc1cc(Br)c(Br)o1)OCCO2
InChIInChI=1S/C13H10Br3NO3/c14-8-4-11-12(19-2-1-18-11)5-10(8)17-6-7-3-9(15)13(16)20-7/h3-5,17H,1-2,6H2
InChIKeyOATNCKUWXURUPZ-UHFFFAOYSA-N
MW467.94 g/mol
LogP4.95
Rot. Bonds3

About 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 62085901) has the molecular formula C13H10Br3NO3 and a molecular weight of 467.94 g/mol. Its IUPAC name is 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID62085901
Molecular FormulaC13H10Br3NO3
Molecular Weight467.94 g/mol
Exact Mass464.82
IUPAC Name6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESBrc1cc2c(cc1NCc1cc(Br)c(Br)o1)OCCO2
InChIInChI=1S/C13H10Br3NO3/c14-8-4-11-12(19-2-1-18-11)5-10(8)17-6-7-3-9(15)13(16)20-7/h3-5,17H,1-2,6H2
InChIKeyOATNCKUWXURUPZ-UHFFFAOYSA-N
XLogP4.95
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 62085901) is 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Brc1cc2c(cc1NCc1cc(Br)c(Br)o1)OCCO2.
What is the InChIKey of 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is OATNCKUWXURUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3NO3/c14-8-4-11-12(19-2-1-18-11)5-10(8)17-6-7-3-9(15)13(16)20-7/h3-5,17H,1-2,6H2.
What are the key properties of 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 467.94 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 62085901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).