2-acetyl-5,6-dichloro-3-hydroxyinden-1-one

C11H6Cl2O3 — CID 2729043

IUPAC2-acetyl-5,6-dichloro-3-hydroxyinden-1-one
SMILESCC(=O)C1=C(O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C11H6Cl2O3/c1-4(14)9-10(15)5-2-7(12)8(13)3-6(5)11(9)16/h2-3,15H,1H3
InChIKeyBKZQZHGCZHKFMW-UHFFFAOYSA-N
MW257.07 g/mol
LogP3.05
Rot. Bonds1

About 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one

2-acetyl-5,6-dichloro-3-hydroxyinden-1-one (PubChem CID 2729043) has the molecular formula C11H6Cl2O3 and a molecular weight of 257.07 g/mol. Its IUPAC name is 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-acetyl-5,6-dichloro-3-hydroxyinden-1-one
PubChem CID2729043
Molecular FormulaC11H6Cl2O3
Molecular Weight257.07 g/mol
Exact Mass255.97
IUPAC Name2-acetyl-5,6-dichloro-3-hydroxyinden-1-one
SMILESCC(=O)C1=C(O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C11H6Cl2O3/c1-4(14)9-10(15)5-2-7(12)8(13)3-6(5)11(9)16/h2-3,15H,1H3
InChIKeyBKZQZHGCZHKFMW-UHFFFAOYSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one 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 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one?
The IUPAC name of 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one (CID 2729043) is 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one.
What is the SMILES notation for 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one?
The canonical SMILES for 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one is CC(=O)C1=C(O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one?
The InChIKey is BKZQZHGCZHKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2O3/c1-4(14)9-10(15)5-2-7(12)8(13)3-6(5)11(9)16/h2-3,15H,1H3.
What are the key properties of 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one?
2-acetyl-5,6-dichloro-3-hydroxyinden-1-one has a molecular weight of 257.07 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,6-dichloro-3-hydroxyinden-1-one is sourced from PubChem (CID 2729043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).