(3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one

C9H7ClO2 — CID 168984484

IUPAC(3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO2/c1-5-8-4-6(10)2-3-7(8)9(11)12-5/h2-5H,1H3/t5-/m1/s1
InChIKeyJYLXFARUOBSRHF-RXMQYKEDSA-N
MW182.61 g/mol
LogP2.57
Rot. Bonds

About (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one

(3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one (PubChem CID 168984484) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one
PubChem CID168984484
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name(3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO2/c1-5-8-4-6(10)2-3-7(8)9(11)12-5/h2-5H,1H3/t5-/m1/s1
InChIKeyJYLXFARUOBSRHF-RXMQYKEDSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one (CID 168984484) is (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one is C[C@H]1OC(=O)c2ccc(Cl)cc21.
What is the InChIKey of (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one?
The InChIKey is JYLXFARUOBSRHF-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H7ClO2/c1-5-8-4-6(10)2-3-7(8)9(11)12-5/h2-5H,1H3/t5-/m1/s1.
What are the key properties of (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one?
(3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one has a molecular weight of 182.61 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-3-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 168984484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).