(2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one

C9H6Cl2O2 — CID 98124000

IUPAC(2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one
SMILESC[C@@H]1Oc2c(ccc(Cl)c2Cl)C1=O
InChIInChI=1S/C9H6Cl2O2/c1-4-8(12)5-2-3-6(10)7(11)9(5)13-4/h2-4H,1H3/t4-/m0/s1
InChIKeyOLJHNKHHGCVVDO-BYPYZUCNSA-N
MW217.05 g/mol
LogP2.96
Rot. Bonds

About (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one

(2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one (PubChem CID 98124000) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one
PubChem CID98124000
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name(2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one
SMILESC[C@@H]1Oc2c(ccc(Cl)c2Cl)C1=O
InChIInChI=1S/C9H6Cl2O2/c1-4-8(12)5-2-3-6(10)7(11)9(5)13-4/h2-4H,1H3/t4-/m0/s1
InChIKeyOLJHNKHHGCVVDO-BYPYZUCNSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-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-2-methyl-1-benzofuran-3-one?
The IUPAC name of (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one (CID 98124000) is (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one?
The canonical SMILES for (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one is C[C@@H]1Oc2c(ccc(Cl)c2Cl)C1=O.
What is the InChIKey of (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one?
The InChIKey is OLJHNKHHGCVVDO-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c1-4-8(12)5-2-3-6(10)7(11)9(5)13-4/h2-4H,1H3/t4-/m0/s1.
What are the key properties of (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one?
(2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one has a molecular weight of 217.05 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,7-dichloro-2-methyl-1-benzofuran-3-one is sourced from PubChem (CID 98124000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).