(2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one

C12H12Cl2O2 — CID 86318563

IUPAC(2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one
SMILESCCC[C@H]1Cc2cc(O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C12H12Cl2O2/c1-2-3-6-4-7-5-8(15)10(13)11(14)9(7)12(6)16/h5-6,15H,2-4H2,1H3/t6-/m0/s1
InChIKeyJVIURHJLQOAEEY-LURJTMIESA-N
MW259.13 g/mol
LogP3.85
Rot. Bonds2

About (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one

(2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one (PubChem CID 86318563) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one
PubChem CID86318563
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name(2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one
SMILESCCC[C@H]1Cc2cc(O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C12H12Cl2O2/c1-2-3-6-4-7-5-8(15)10(13)11(14)9(7)12(6)16/h5-6,15H,2-4H2,1H3/t6-/m0/s1
InChIKeyJVIURHJLQOAEEY-LURJTMIESA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-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 (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one (CID 86318563) is (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one is CCC[C@H]1Cc2cc(O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one?
The InChIKey is JVIURHJLQOAEEY-LURJTMIESA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-2-3-6-4-7-5-8(15)10(13)11(14)9(7)12(6)16/h5-6,15H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one?
(2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one has a molecular weight of 259.13 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,7-dichloro-5-hydroxy-2-propyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 86318563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).