2-chloroanthracene-1,3,9-triol

C14H9ClO3 — CID 90968006

IUPAC2-chloroanthracene-1,3,9-triol
SMILESOc1cc2cc3ccccc3c(O)c2c(O)c1Cl
InChIInChI=1S/C14H9ClO3/c15-12-10(16)6-8-5-7-3-1-2-4-9(7)13(17)11(8)14(12)18/h1-6,16-18H
InChIKeyAGIDQQPDEMCOLI-UHFFFAOYSA-N
MW260.68 g/mol
LogP3.76
Rot. Bonds

About 2-chloroanthracene-1,3,9-triol

2-chloroanthracene-1,3,9-triol (PubChem CID 90968006) has the molecular formula C14H9ClO3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-chloroanthracene-1,3,9-triol.

Molecular Properties

Compound Name2-chloroanthracene-1,3,9-triol
PubChem CID90968006
Molecular FormulaC14H9ClO3
Molecular Weight260.68 g/mol
Exact Mass260.02
IUPAC Name2-chloroanthracene-1,3,9-triol
SMILESOc1cc2cc3ccccc3c(O)c2c(O)c1Cl
InChIInChI=1S/C14H9ClO3/c15-12-10(16)6-8-5-7-3-1-2-4-9(7)13(17)11(8)14(12)18/h1-6,16-18H
InChIKeyAGIDQQPDEMCOLI-UHFFFAOYSA-N
XLogP3.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroanthracene-1,3,9-triol?
The IUPAC name of 2-chloroanthracene-1,3,9-triol (CID 90968006) is 2-chloroanthracene-1,3,9-triol.
What is the SMILES notation for 2-chloroanthracene-1,3,9-triol?
The canonical SMILES for 2-chloroanthracene-1,3,9-triol is Oc1cc2cc3ccccc3c(O)c2c(O)c1Cl.
What is the InChIKey of 2-chloroanthracene-1,3,9-triol?
The InChIKey is AGIDQQPDEMCOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3/c15-12-10(16)6-8-5-7-3-1-2-4-9(7)13(17)11(8)14(12)18/h1-6,16-18H.
What are the key properties of 2-chloroanthracene-1,3,9-triol?
2-chloroanthracene-1,3,9-triol has a molecular weight of 260.68 g/mol, XLogP of 3.76, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroanthracene-1,3,9-triol is sourced from PubChem (CID 90968006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).