2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione

C19H13ClO3 — CID 11301785

IUPAC2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione
SMILESCC(C)(O)C#Cc1c(Cl)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H13ClO3/c1-19(2,23)10-9-13-15(20)8-7-14-16(13)18(22)12-6-4-3-5-11(12)17(14)21/h3-8,23H,1-2H3
InChIKeyCIRUXZQBMSRFFO-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.24
Rot. Bonds

About 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione

2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione (PubChem CID 11301785) has the molecular formula C19H13ClO3 and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione
PubChem CID11301785
Molecular FormulaC19H13ClO3
Molecular Weight324.76 g/mol
Exact Mass324.06
IUPAC Name2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione
SMILESCC(C)(O)C#Cc1c(Cl)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H13ClO3/c1-19(2,23)10-9-13-15(20)8-7-14-16(13)18(22)12-6-4-3-5-11(12)17(14)21/h3-8,23H,1-2H3
InChIKeyCIRUXZQBMSRFFO-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione?
The IUPAC name of 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione (CID 11301785) is 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione.
What is the SMILES notation for 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione?
The canonical SMILES for 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione is CC(C)(O)C#Cc1c(Cl)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione?
The InChIKey is CIRUXZQBMSRFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO3/c1-19(2,23)10-9-13-15(20)8-7-14-16(13)18(22)12-6-4-3-5-11(12)17(14)21/h3-8,23H,1-2H3.
What are the key properties of 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione?
2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione has a molecular weight of 324.76 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-hydroxy-3-methylbut-1-ynyl)anthracene-9,10-dione is sourced from PubChem (CID 11301785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).