2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione

C14H6Br4N2O2 — CID 23465317

IUPAC2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione
SMILESNc1c(Br)cc2c(c1Br)C(=O)c1c(cc(Br)c(N)c1Br)C2=O
InChIInChI=1S/C14H6Br4N2O2/c15-5-1-3-7(9(17)11(5)19)14(22)8-4(13(3)21)2-6(16)12(20)10(8)18/h1-2H,19-20H2
InChIKeyRONKNJLRQMOGCW-UHFFFAOYSA-N
MW553.83 g/mol
LogP4.68
Rot. Bonds

About 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione

2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione (PubChem CID 23465317) has the molecular formula C14H6Br4N2O2 and a molecular weight of 553.83 g/mol. Its IUPAC name is 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione.

Molecular Properties

Compound Name2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione
PubChem CID23465317
Molecular FormulaC14H6Br4N2O2
Molecular Weight553.83 g/mol
Exact Mass549.72
IUPAC Name2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione
SMILESNc1c(Br)cc2c(c1Br)C(=O)c1c(cc(Br)c(N)c1Br)C2=O
InChIInChI=1S/C14H6Br4N2O2/c15-5-1-3-7(9(17)11(5)19)14(22)8-4(13(3)21)2-6(16)12(20)10(8)18/h1-2H,19-20H2
InChIKeyRONKNJLRQMOGCW-UHFFFAOYSA-N
XLogP4.68
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.83
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione?
The IUPAC name of 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione (CID 23465317) is 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione.
What is the SMILES notation for 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione?
The canonical SMILES for 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione is Nc1c(Br)cc2c(c1Br)C(=O)c1c(cc(Br)c(N)c1Br)C2=O.
What is the InChIKey of 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione?
The InChIKey is RONKNJLRQMOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br4N2O2/c15-5-1-3-7(9(17)11(5)19)14(22)8-4(13(3)21)2-6(16)12(20)10(8)18/h1-2H,19-20H2.
What are the key properties of 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione?
2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione has a molecular weight of 553.83 g/mol, XLogP of 4.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-1,3,6,8-tetrabromoanthracene-9,10-dione is sourced from PubChem (CID 23465317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).