2,4-dibromo-1-(methylamino)anthracene-9,10-dione

C15H9Br2NO2 — CID 3472530

IUPAC2,4-dibromo-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9Br2NO2/c1-18-13-10(17)6-9(16)11-12(13)15(20)8-5-3-2-4-7(8)14(11)19/h2-6,18H,1H3
InChIKeyFJJMTRXALHEJFS-UHFFFAOYSA-N
MW395.05 g/mol
LogP4.03
Rot. Bonds1

About 2,4-dibromo-1-(methylamino)anthracene-9,10-dione

2,4-dibromo-1-(methylamino)anthracene-9,10-dione (PubChem CID 3472530) has the molecular formula C15H9Br2NO2 and a molecular weight of 395.05 g/mol. Its IUPAC name is 2,4-dibromo-1-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2,4-dibromo-1-(methylamino)anthracene-9,10-dione
PubChem CID3472530
Molecular FormulaC15H9Br2NO2
Molecular Weight395.05 g/mol
Exact Mass392.90
IUPAC Name2,4-dibromo-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9Br2NO2/c1-18-13-10(17)6-9(16)11-12(13)15(20)8-5-3-2-4-7(8)14(11)19/h2-6,18H,1H3
InChIKeyFJJMTRXALHEJFS-UHFFFAOYSA-N
XLogP4.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.05
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-(methylamino)anthracene-9,10-dione?
The IUPAC name of 2,4-dibromo-1-(methylamino)anthracene-9,10-dione (CID 3472530) is 2,4-dibromo-1-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 2,4-dibromo-1-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 2,4-dibromo-1-(methylamino)anthracene-9,10-dione is CNc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2,4-dibromo-1-(methylamino)anthracene-9,10-dione?
The InChIKey is FJJMTRXALHEJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2NO2/c1-18-13-10(17)6-9(16)11-12(13)15(20)8-5-3-2-4-7(8)14(11)19/h2-6,18H,1H3.
What are the key properties of 2,4-dibromo-1-(methylamino)anthracene-9,10-dione?
2,4-dibromo-1-(methylamino)anthracene-9,10-dione has a molecular weight of 395.05 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 3472530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).