4,4-dihydroxy-1H-anthracene-2,3-dione

C14H10O4 — CID 70541853

IUPAC4,4-dihydroxy-1H-anthracene-2,3-dione
SMILESO=C1Cc2cc3ccccc3cc2C(O)(O)C1=O
InChIInChI=1S/C14H10O4/c15-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14(17,18)13(12)16/h1-6,17-18H,7H2
InChIKeyUTTTWAWBEYVHLT-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.67
Rot. Bonds

About 4,4-dihydroxy-1H-anthracene-2,3-dione

4,4-dihydroxy-1H-anthracene-2,3-dione (PubChem CID 70541853) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4,4-dihydroxy-1H-anthracene-2,3-dione.

Molecular Properties

Compound Name4,4-dihydroxy-1H-anthracene-2,3-dione
PubChem CID70541853
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name4,4-dihydroxy-1H-anthracene-2,3-dione
SMILESO=C1Cc2cc3ccccc3cc2C(O)(O)C1=O
InChIInChI=1S/C14H10O4/c15-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14(17,18)13(12)16/h1-6,17-18H,7H2
InChIKeyUTTTWAWBEYVHLT-UHFFFAOYSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-1H-anthracene-2,3-dione?
The IUPAC name of 4,4-dihydroxy-1H-anthracene-2,3-dione (CID 70541853) is 4,4-dihydroxy-1H-anthracene-2,3-dione.
What is the SMILES notation for 4,4-dihydroxy-1H-anthracene-2,3-dione?
The canonical SMILES for 4,4-dihydroxy-1H-anthracene-2,3-dione is O=C1Cc2cc3ccccc3cc2C(O)(O)C1=O.
What is the InChIKey of 4,4-dihydroxy-1H-anthracene-2,3-dione?
The InChIKey is UTTTWAWBEYVHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c15-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14(17,18)13(12)16/h1-6,17-18H,7H2.
What are the key properties of 4,4-dihydroxy-1H-anthracene-2,3-dione?
4,4-dihydroxy-1H-anthracene-2,3-dione has a molecular weight of 242.23 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-1H-anthracene-2,3-dione is sourced from PubChem (CID 70541853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).