1-(hydroxymethyl)-3-methylanthracene-9,10-dione

C16H12O3 — CID 44633964

IUPAC1-(hydroxymethyl)-3-methylanthracene-9,10-dione
SMILESCc1cc(CO)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12O3/c1-9-6-10(8-17)14-13(7-9)15(18)11-4-2-3-5-12(11)16(14)19/h2-7,17H,8H2,1H3
InChIKeyVOONMAPNDRSROV-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.26
Rot. Bonds1

About 1-(hydroxymethyl)-3-methylanthracene-9,10-dione

1-(hydroxymethyl)-3-methylanthracene-9,10-dione (PubChem CID 44633964) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-methylanthracene-9,10-dione
PubChem CID44633964
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name1-(hydroxymethyl)-3-methylanthracene-9,10-dione
SMILESCc1cc(CO)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12O3/c1-9-6-10(8-17)14-13(7-9)15(18)11-4-2-3-5-12(11)16(14)19/h2-7,17H,8H2,1H3
InChIKeyVOONMAPNDRSROV-UHFFFAOYSA-N
XLogP2.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.26
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-(hydroxymethyl)-3-methylanthracene-9,10-dione?
The IUPAC name of 1-(hydroxymethyl)-3-methylanthracene-9,10-dione (CID 44633964) is 1-(hydroxymethyl)-3-methylanthracene-9,10-dione.
What is the SMILES notation for 1-(hydroxymethyl)-3-methylanthracene-9,10-dione?
The canonical SMILES for 1-(hydroxymethyl)-3-methylanthracene-9,10-dione is Cc1cc(CO)c2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(hydroxymethyl)-3-methylanthracene-9,10-dione?
The InChIKey is VOONMAPNDRSROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-9-6-10(8-17)14-13(7-9)15(18)11-4-2-3-5-12(11)16(14)19/h2-7,17H,8H2,1H3.
What are the key properties of 1-(hydroxymethyl)-3-methylanthracene-9,10-dione?
1-(hydroxymethyl)-3-methylanthracene-9,10-dione has a molecular weight of 252.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-methylanthracene-9,10-dione is sourced from PubChem (CID 44633964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).