2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione

C17H13Br2NO4 — CID 168594053

IUPAC2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CO)c(Br)cc(Br)c21
InChIInChI=1S/C17H13Br2NO4/c18-11-5-12(19)15(20-6-8(22)7-21)14-13(11)16(23)9-3-1-2-4-10(9)17(14)24/h1-5,8,20-22H,6-7H2
InChIKeyDYYIJFOOOXLVAF-UHFFFAOYSA-N
MW455.10 g/mol
LogP2.75
Rot. Bonds4

About 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione

2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione (PubChem CID 168594053) has the molecular formula C17H13Br2NO4 and a molecular weight of 455.10 g/mol. Its IUPAC name is 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
PubChem CID168594053
Molecular FormulaC17H13Br2NO4
Molecular Weight455.10 g/mol
Exact Mass452.92
IUPAC Name2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CO)c(Br)cc(Br)c21
InChIInChI=1S/C17H13Br2NO4/c18-11-5-12(19)15(20-6-8(22)7-21)14-13(11)16(23)9-3-1-2-4-10(9)17(14)24/h1-5,8,20-22H,6-7H2
InChIKeyDYYIJFOOOXLVAF-UHFFFAOYSA-N
XLogP2.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.10
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
The IUPAC name of 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione (CID 168594053) is 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione.
What is the SMILES notation for 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
The canonical SMILES for 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(O)CO)c(Br)cc(Br)c21.
What is the InChIKey of 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
The InChIKey is DYYIJFOOOXLVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO4/c18-11-5-12(19)15(20-6-8(22)7-21)14-13(11)16(23)9-3-1-2-4-10(9)17(14)24/h1-5,8,20-22H,6-7H2.
What are the key properties of 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione has a molecular weight of 455.10 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione is sourced from PubChem (CID 168594053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).