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

C8H8BrClO3 — CID 57035935

IUPAC7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(Br)CC(Cl)CCC12
InChIInChI=1S/C8H8BrClO3/c9-8-3-4(10)1-2-5(8)6(11)13-7(8)12/h4-5H,1-3H2
InChIKeyAJJBYWSHKCLXCW-UHFFFAOYSA-N
MW267.51 g/mol
LogP1.61
Rot. Bonds

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

7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 57035935) has the molecular formula C8H8BrClO3 and a molecular weight of 267.51 g/mol. Its IUPAC name is 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID57035935
Molecular FormulaC8H8BrClO3
Molecular Weight267.51 g/mol
Exact Mass265.93
IUPAC Name7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(Br)CC(Cl)CCC12
InChIInChI=1S/C8H8BrClO3/c9-8-3-4(10)1-2-5(8)6(11)13-7(8)12/h4-5H,1-3H2
InChIKeyAJJBYWSHKCLXCW-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.51
LogP ≤ 51.61
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 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 57035935) is 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is O=C1OC(=O)C2(Br)CC(Cl)CCC12.
What is the InChIKey of 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is AJJBYWSHKCLXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO3/c9-8-3-4(10)1-2-5(8)6(11)13-7(8)12/h4-5H,1-3H2.
What are the key properties of 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 267.51 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-bromo-6-chloro-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 57035935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).