8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione

C11H7ClO3 — CID 12697034

IUPAC8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione
SMILESCc1cc(Cl)c2c(c1O)C(=O)C=CC2=O
InChIInChI=1S/C11H7ClO3/c1-5-4-6(12)9-7(13)2-3-8(14)10(9)11(5)15/h2-4,15H,1H3
InChIKeyOHWBXTRBALBLEK-UHFFFAOYSA-N
MW222.63 g/mol
LogP2.29
Rot. Bonds

About 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione

8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione (PubChem CID 12697034) has the molecular formula C11H7ClO3 and a molecular weight of 222.63 g/mol. Its IUPAC name is 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione
PubChem CID12697034
Molecular FormulaC11H7ClO3
Molecular Weight222.63 g/mol
Exact Mass222.01
IUPAC Name8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione
SMILESCc1cc(Cl)c2c(c1O)C(=O)C=CC2=O
InChIInChI=1S/C11H7ClO3/c1-5-4-6(12)9-7(13)2-3-8(14)10(9)11(5)15/h2-4,15H,1H3
InChIKeyOHWBXTRBALBLEK-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione?
The IUPAC name of 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione (CID 12697034) is 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione is Cc1cc(Cl)c2c(c1O)C(=O)C=CC2=O.
What is the InChIKey of 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione?
The InChIKey is OHWBXTRBALBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO3/c1-5-4-6(12)9-7(13)2-3-8(14)10(9)11(5)15/h2-4,15H,1H3.
What are the key properties of 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione?
8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione has a molecular weight of 222.63 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-hydroxy-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 12697034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).