1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione

C16H11Br2NO2 — CID 70563068

IUPAC1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione
SMILESCN(C)c1ccc(Br)c2c1C(=O)c1c(Br)cccc1C2=O
InChIInChI=1S/C16H11Br2NO2/c1-19(2)11-7-6-10(18)13-14(11)16(21)12-8(15(13)20)4-3-5-9(12)17/h3-7H,1-2H3
InChIKeyQJNHOQQOVIYAID-UHFFFAOYSA-N
MW409.08 g/mol
LogP4.05
Rot. Bonds1

About 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione

1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione (PubChem CID 70563068) has the molecular formula C16H11Br2NO2 and a molecular weight of 409.08 g/mol. Its IUPAC name is 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione
PubChem CID70563068
Molecular FormulaC16H11Br2NO2
Molecular Weight409.08 g/mol
Exact Mass406.92
IUPAC Name1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione
SMILESCN(C)c1ccc(Br)c2c1C(=O)c1c(Br)cccc1C2=O
InChIInChI=1S/C16H11Br2NO2/c1-19(2)11-7-6-10(18)13-14(11)16(21)12-8(15(13)20)4-3-5-9(12)17/h3-7H,1-2H3
InChIKeyQJNHOQQOVIYAID-UHFFFAOYSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.08
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione?
The IUPAC name of 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione (CID 70563068) is 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione?
The canonical SMILES for 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione is CN(C)c1ccc(Br)c2c1C(=O)c1c(Br)cccc1C2=O.
What is the InChIKey of 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione?
The InChIKey is QJNHOQQOVIYAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO2/c1-19(2)11-7-6-10(18)13-14(11)16(21)12-8(15(13)20)4-3-5-9(12)17/h3-7H,1-2H3.
What are the key properties of 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione?
1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione has a molecular weight of 409.08 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione is sourced from PubChem (CID 70563068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).