2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione

C15H9ClO5 — CID 95931121

IUPAC2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)cccc2C(=O)c2c(O)c(CCl)cc(O)c21
InChIInChI=1S/C15H9ClO5/c16-5-6-4-9(18)11-12(13(6)19)14(20)7-2-1-3-8(17)10(7)15(11)21/h1-4,17-19H,5H2
InChIKeyYXZJUPRGQIOEBS-UHFFFAOYSA-N
MW304.69 g/mol
LogP2.32
Rot. Bonds1

About 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione

2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione (PubChem CID 95931121) has the molecular formula C15H9ClO5 and a molecular weight of 304.69 g/mol. Its IUPAC name is 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione
PubChem CID95931121
Molecular FormulaC15H9ClO5
Molecular Weight304.69 g/mol
Exact Mass304.01
IUPAC Name2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)cccc2C(=O)c2c(O)c(CCl)cc(O)c21
InChIInChI=1S/C15H9ClO5/c16-5-6-4-9(18)11-12(13(6)19)14(20)7-2-1-3-8(17)10(7)15(11)21/h1-4,17-19H,5H2
InChIKeyYXZJUPRGQIOEBS-UHFFFAOYSA-N
XLogP2.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione?
The IUPAC name of 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione (CID 95931121) is 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione is O=C1c2c(O)cccc2C(=O)c2c(O)c(CCl)cc(O)c21.
What is the InChIKey of 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione?
The InChIKey is YXZJUPRGQIOEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO5/c16-5-6-4-9(18)11-12(13(6)19)14(20)7-2-1-3-8(17)10(7)15(11)21/h1-4,17-19H,5H2.
What are the key properties of 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione?
2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione has a molecular weight of 304.69 g/mol, XLogP of 2.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione is sourced from PubChem (CID 95931121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).