3-chloro-7aH-2-benzofuran-1-one

C8H5ClO2 — CID 141049124

IUPAC3-chloro-7aH-2-benzofuran-1-one
SMILESO=C1OC(Cl)=C2C=CC=CC12
InChIInChI=1S/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,6H
InChIKeyLRSKAAFNXFGICV-UHFFFAOYSA-N
MW168.58 g/mol
LogP1.74
Rot. Bonds

About 3-chloro-7aH-2-benzofuran-1-one

3-chloro-7aH-2-benzofuran-1-one (PubChem CID 141049124) has the molecular formula C8H5ClO2 and a molecular weight of 168.58 g/mol. Its IUPAC name is 3-chloro-7aH-2-benzofuran-1-one.

Molecular Properties

Compound Name3-chloro-7aH-2-benzofuran-1-one
PubChem CID141049124
Molecular FormulaC8H5ClO2
Molecular Weight168.58 g/mol
Exact Mass168.00
IUPAC Name3-chloro-7aH-2-benzofuran-1-one
SMILESO=C1OC(Cl)=C2C=CC=CC12
InChIInChI=1S/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,6H
InChIKeyLRSKAAFNXFGICV-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 141369009
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1,2,3,4,4a,5a-hexahydroindeno[1,2-b]pyridin-5-one
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7aH-2-benzofuran-1-one?
The IUPAC name of 3-chloro-7aH-2-benzofuran-1-one (CID 141049124) is 3-chloro-7aH-2-benzofuran-1-one.
What is the SMILES notation for 3-chloro-7aH-2-benzofuran-1-one?
The canonical SMILES for 3-chloro-7aH-2-benzofuran-1-one is O=C1OC(Cl)=C2C=CC=CC12.
What is the InChIKey of 3-chloro-7aH-2-benzofuran-1-one?
The InChIKey is LRSKAAFNXFGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,6H.
What are the key properties of 3-chloro-7aH-2-benzofuran-1-one?
3-chloro-7aH-2-benzofuran-1-one has a molecular weight of 168.58 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7aH-2-benzofuran-1-one is sourced from PubChem (CID 141049124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).