(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

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Related Compounds

6,7-dichloro-2-propyl-1-benzofuran-3-one
CID 83050001
6-chloro-2-methyl-1-benzofuran-3-one
CID 19384688
4,5-dichloro-3-methyl-2,3-dihydroinden-1-one
CID 11600962
4,5-dichloro-2,3-dihydroinden-1-one
CID 22903622
3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one
CID 114517301
(3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one
CID 168984484
6,7-dichloro-2-methyl-2,3-dihydroinden-1-one
CID 22173116
3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one
CID 142658903
6,7-dichloro-N-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 81481927
potassium;4,5-dichloro-2-benzofuran-1,3-dione;fluoride
CID 88750823
4-(2-chlorophenyl)-2,3-dimethyl-2H-furan-5-one
CID 142708549
4-chloro-7-methyl-7H-furo[3,4-b]pyridin-5-one
CID 19902852

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).