5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione

C11H7ClO3 — CID 71324480

IUPAC5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2c(Cl)ccc(O)c2C1=O
InChIInChI=1S/C11H7ClO3/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,13H,1H3
InChIKeyXJOLWRUFUHUART-UHFFFAOYSA-N
MW222.63 g/mol
LogP2.37
Rot. Bonds

About 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione

5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione (PubChem CID 71324480) has the molecular formula C11H7ClO3 and a molecular weight of 222.63 g/mol. Its IUPAC name is 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID71324480
Molecular FormulaC11H7ClO3
Molecular Weight222.63 g/mol
Exact Mass222.01
IUPAC Name5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2c(Cl)ccc(O)c2C1=O
InChIInChI=1S/C11H7ClO3/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,13H,1H3
InChIKeyXJOLWRUFUHUART-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione?
The IUPAC name of 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione (CID 71324480) is 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione is CC1=CC(=O)c2c(Cl)ccc(O)c2C1=O.
What is the InChIKey of 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione?
The InChIKey is XJOLWRUFUHUART-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO3/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,13H,1H3.
What are the key properties of 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione?
5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione has a molecular weight of 222.63 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 71324480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).