4-chloro-3H-2-benzofuran-1-one

C8H5ClO2 — CID 3040300

IUPAC4-chloro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c(Cl)cccc21
InChIInChI=1S/C8H5ClO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2
InChIKeyPLBDNGRGWFOSCH-UHFFFAOYSA-N
MW168.58 g/mol
LogP2.01
Rot. Bonds

About 4-chloro-3H-2-benzofuran-1-one

4-chloro-3H-2-benzofuran-1-one (PubChem CID 3040300) has the molecular formula C8H5ClO2 and a molecular weight of 168.58 g/mol. Its IUPAC name is 4-chloro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-chloro-3H-2-benzofuran-1-one
PubChem CID3040300
Molecular FormulaC8H5ClO2
Molecular Weight168.58 g/mol
Exact Mass168.00
IUPAC Name4-chloro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c(Cl)cccc21
InChIInChI=1S/C8H5ClO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2
InChIKeyPLBDNGRGWFOSCH-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3H-2-benzofuran-1-one?
The IUPAC name of 4-chloro-3H-2-benzofuran-1-one (CID 3040300) is 4-chloro-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-chloro-3H-2-benzofuran-1-one?
The canonical SMILES for 4-chloro-3H-2-benzofuran-1-one is O=C1OCc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3H-2-benzofuran-1-one?
The InChIKey is PLBDNGRGWFOSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2.
What are the key properties of 4-chloro-3H-2-benzofuran-1-one?
4-chloro-3H-2-benzofuran-1-one has a molecular weight of 168.58 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3H-2-benzofuran-1-one is sourced from PubChem (CID 3040300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).