1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione

C17H15NO3 — CID 12804072

IUPAC1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
SMILESCN(CCO)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO3/c1-18(9-10-19)14-8-4-7-13-15(14)17(21)12-6-3-2-5-11(12)16(13)20/h2-8,19H,9-10H2,1H3
InChIKeyPBODZUHPEQYCFZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.89
Rot. Bonds3

About 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione

1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione (PubChem CID 12804072) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
PubChem CID12804072
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
SMILESCN(CCO)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO3/c1-18(9-10-19)14-8-4-7-13-15(14)17(21)12-6-3-2-5-11(12)16(13)20/h2-8,19H,9-10H2,1H3
InChIKeyPBODZUHPEQYCFZ-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
The IUPAC name of 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione (CID 12804072) is 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione is CN(CCO)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
The InChIKey is PBODZUHPEQYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-18(9-10-19)14-8-4-7-13-15(14)17(21)12-6-3-2-5-11(12)16(13)20/h2-8,19H,9-10H2,1H3.
What are the key properties of 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione?
1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione has a molecular weight of 281.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione is sourced from PubChem (CID 12804072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).