1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione

C18H16O3 — CID 10516857

IUPAC1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
SMILESCC(C)Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O3/c1-10(2)9-11-7-8-14-15(16(11)19)18(21)13-6-4-3-5-12(13)17(14)20/h3-8,10,19H,9H2,1-2H3
InChIKeyHTZNRAGRVYUOEM-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.37
Rot. Bonds2

About 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione

1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione (PubChem CID 10516857) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
PubChem CID10516857
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
SMILESCC(C)Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O3/c1-10(2)9-11-7-8-14-15(16(11)19)18(21)13-6-4-3-5-12(13)17(14)20/h3-8,10,19H,9H2,1-2H3
InChIKeyHTZNRAGRVYUOEM-UHFFFAOYSA-N
XLogP3.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione (CID 10516857) is 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione is CC(C)Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione?
The InChIKey is HTZNRAGRVYUOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-10(2)9-11-7-8-14-15(16(11)19)18(21)13-6-4-3-5-12(13)17(14)20/h3-8,10,19H,9H2,1-2H3.
What are the key properties of 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione?
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione has a molecular weight of 280.32 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione is sourced from PubChem (CID 10516857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).