2,6-bis(hydroxymethyl)anthracene-9,10-dione

C16H12O4 — CID 68533927

IUPAC2,6-bis(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2ccc(CO)cc2C(=O)c2ccc(CO)cc21
InChIInChI=1S/C16H12O4/c17-7-9-1-3-11-13(5-9)16(20)12-4-2-10(8-18)6-14(12)15(11)19/h1-6,17-18H,7-8H2
InChIKeyCQHWWWBTONMHMO-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.45
Rot. Bonds2

About 2,6-bis(hydroxymethyl)anthracene-9,10-dione

2,6-bis(hydroxymethyl)anthracene-9,10-dione (PubChem CID 68533927) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2,6-bis(hydroxymethyl)anthracene-9,10-dione
PubChem CID68533927
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2,6-bis(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2ccc(CO)cc2C(=O)c2ccc(CO)cc21
InChIInChI=1S/C16H12O4/c17-7-9-1-3-11-13(5-9)16(20)12-4-2-10(8-18)6-14(12)15(11)19/h1-6,17-18H,7-8H2
InChIKeyCQHWWWBTONMHMO-UHFFFAOYSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione
CID 90723068
2,6-diethylanthracene-9,10-dione
CID 130464580
[8-(hydroxymethyl)-5-oxodibenzothiophen-2-yl]methanol
CID 91174117
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
CID 168745639
2-propylanthracene-9,10-dione
CID 22643716
2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid
CID 67643996
2-(2-hydroxyiminoethyl)anthracene-9,10-dione
CID 3778978
3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione
CID 121306788
6-(hydroxymethyl)isoindol-1-one
CID 157023217
1-hydroxy-7-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162836595
2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione
CID 10016263
6-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 44595037

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)anthracene-9,10-dione?
The IUPAC name of 2,6-bis(hydroxymethyl)anthracene-9,10-dione (CID 68533927) is 2,6-bis(hydroxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 2,6-bis(hydroxymethyl)anthracene-9,10-dione?
The canonical SMILES for 2,6-bis(hydroxymethyl)anthracene-9,10-dione is O=C1c2ccc(CO)cc2C(=O)c2ccc(CO)cc21.
What is the InChIKey of 2,6-bis(hydroxymethyl)anthracene-9,10-dione?
The InChIKey is CQHWWWBTONMHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-7-9-1-3-11-13(5-9)16(20)12-4-2-10(8-18)6-14(12)15(11)19/h1-6,17-18H,7-8H2.
What are the key properties of 2,6-bis(hydroxymethyl)anthracene-9,10-dione?
2,6-bis(hydroxymethyl)anthracene-9,10-dione has a molecular weight of 268.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 68533927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).