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

C15H11NO4 — CID 21419205

IUPAC2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO4/c1-16-13-10(18)6-9(17)11-12(13)15(20)8-5-3-2-4-7(8)14(11)19/h2-6,16-18H,1H3
InChIKeyYGAQFAAAPQCLBD-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.91
Rot. Bonds1

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

2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione (PubChem CID 21419205) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
PubChem CID21419205
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO4/c1-16-13-10(18)6-9(17)11-12(13)15(20)8-5-3-2-4-7(8)14(11)19/h2-6,16-18H,1H3
InChIKeyYGAQFAAAPQCLBD-UHFFFAOYSA-N
XLogP1.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.91
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'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione?
The IUPAC name of 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione (CID 21419205) is 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione is CNc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione?
The InChIKey is YGAQFAAAPQCLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-16-13-10(18)6-9(17)11-12(13)15(20)8-5-3-2-4-7(8)14(11)19/h2-6,16-18H,1H3.
What are the key properties of 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione?
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione has a molecular weight of 269.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 21419205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).