6-(hydroxymethyl)anthracene-1,4-dione

C15H10O3 — CID 11402158

IUPAC6-(hydroxymethyl)anthracene-1,4-dione
SMILESO=C1C=CC(=O)c2cc3cc(CO)ccc3cc21
InChIInChI=1S/C15H10O3/c16-8-9-1-2-10-6-12-13(7-11(10)5-9)15(18)4-3-14(12)17/h1-7,16H,8H2
InChIKeyRIEVVLNXNBBIHG-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.27
Rot. Bonds1

About 6-(hydroxymethyl)anthracene-1,4-dione

6-(hydroxymethyl)anthracene-1,4-dione (PubChem CID 11402158) has the molecular formula C15H10O3 and a molecular weight of 238.24 g/mol. Its IUPAC name is 6-(hydroxymethyl)anthracene-1,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)anthracene-1,4-dione
PubChem CID11402158
Molecular FormulaC15H10O3
Molecular Weight238.24 g/mol
Exact Mass238.06
IUPAC Name6-(hydroxymethyl)anthracene-1,4-dione
SMILESO=C1C=CC(=O)c2cc3cc(CO)ccc3cc21
InChIInChI=1S/C15H10O3/c16-8-9-1-2-10-6-12-13(7-11(10)5-9)15(18)4-3-14(12)17/h1-7,16H,8H2
InChIKeyRIEVVLNXNBBIHG-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.27
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 6-(hydroxymethyl)anthracene-1,4-dione?
The IUPAC name of 6-(hydroxymethyl)anthracene-1,4-dione (CID 11402158) is 6-(hydroxymethyl)anthracene-1,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)anthracene-1,4-dione?
The canonical SMILES for 6-(hydroxymethyl)anthracene-1,4-dione is O=C1C=CC(=O)c2cc3cc(CO)ccc3cc21.
What is the InChIKey of 6-(hydroxymethyl)anthracene-1,4-dione?
The InChIKey is RIEVVLNXNBBIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O3/c16-8-9-1-2-10-6-12-13(7-11(10)5-9)15(18)4-3-14(12)17/h1-7,16H,8H2.
What are the key properties of 6-(hydroxymethyl)anthracene-1,4-dione?
6-(hydroxymethyl)anthracene-1,4-dione has a molecular weight of 238.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)anthracene-1,4-dione is sourced from PubChem (CID 11402158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).