4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

C8H7ClO3 — CID 54371087

IUPAC4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2=C1CCCC2Cl
InChIInChI=1S/C8H7ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h5H,1-3H2
InChIKeyUTGJXSBMNPVACI-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.16
Rot. Bonds

About 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54371087) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54371087
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2=C1CCCC2Cl
InChIInChI=1S/C8H7ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h5H,1-3H2
InChIKeyUTGJXSBMNPVACI-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (CID 54371087) is 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2=C1CCCC2Cl.
What is the InChIKey of 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is UTGJXSBMNPVACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h5H,1-3H2.
What are the key properties of 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 186.59 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54371087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).