2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione

C17H15NO4 — CID 20527645

IUPAC2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESCN(C)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H15NO4/c1-18(2)8-9-6-7-11-14(15(9)20)17(22)13-10(16(11)21)4-3-5-12(13)19/h3-7,19-20H,8H2,1-2H3
InChIKeyQKKQIDROOIRNGP-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.93
Rot. Bonds2

About 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione

2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 20527645) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione
PubChem CID20527645
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESCN(C)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H15NO4/c1-18(2)8-9-6-7-11-14(15(9)20)17(22)13-10(16(11)21)4-3-5-12(13)19/h3-7,19-20H,8H2,1-2H3
InChIKeyQKKQIDROOIRNGP-UHFFFAOYSA-N
XLogP1.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione (CID 20527645) is 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione is CN(C)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is QKKQIDROOIRNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-18(2)8-9-6-7-11-14(15(9)20)17(22)13-10(16(11)21)4-3-5-12(13)19/h3-7,19-20H,8H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione?
2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 297.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 20527645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).