anthracene-9,10-dione;propane-1,2-diol

C17H16O4 — CID 174585361

IUPACanthracene-9,10-dione;propane-1,2-diol
SMILESCC(O)CO.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C14H8O2.C3H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3(5)2-4/h1-8H;3-5H,2H2,1H3
InChIKeyPXSJRGPCNXLEIZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.82
Rot. Bonds1

About anthracene-9,10-dione;propane-1,2-diol

anthracene-9,10-dione;propane-1,2-diol (PubChem CID 174585361) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is anthracene-9,10-dione;propane-1,2-diol.

Molecular Properties

Compound Nameanthracene-9,10-dione;propane-1,2-diol
PubChem CID174585361
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameanthracene-9,10-dione;propane-1,2-diol
SMILESCC(O)CO.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C14H8O2.C3H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3(5)2-4/h1-8H;3-5H,2H2,1H3
InChIKeyPXSJRGPCNXLEIZ-UHFFFAOYSA-N
XLogP1.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;propane-1,2-diol?
The IUPAC name of anthracene-9,10-dione;propane-1,2-diol (CID 174585361) is anthracene-9,10-dione;propane-1,2-diol.
What is the SMILES notation for anthracene-9,10-dione;propane-1,2-diol?
The canonical SMILES for anthracene-9,10-dione;propane-1,2-diol is CC(O)CO.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;propane-1,2-diol?
The InChIKey is PXSJRGPCNXLEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C3H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3(5)2-4/h1-8H;3-5H,2H2,1H3.
What are the key properties of anthracene-9,10-dione;propane-1,2-diol?
anthracene-9,10-dione;propane-1,2-diol has a molecular weight of 284.31 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;propane-1,2-diol is sourced from PubChem (CID 174585361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).