1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran

C12H13BrO — CID 139297049

IUPAC1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran
SMILESBrC1CC=CC2OC3=C(CCC=C3)C12
InChIInChI=1S/C12H13BrO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h2-3,6-7,9,11-12H,1,4-5H2
InChIKeyGZZHQQBLBUWIIK-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.33
Rot. Bonds

About 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran

1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran (PubChem CID 139297049) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran.

Molecular Properties

Compound Name1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran
PubChem CID139297049
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran
SMILESBrC1CC=CC2OC3=C(CCC=C3)C12
InChIInChI=1S/C12H13BrO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h2-3,6-7,9,11-12H,1,4-5H2
InChIKeyGZZHQQBLBUWIIK-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran?
The IUPAC name of 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran (CID 139297049) is 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran.
What is the SMILES notation for 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran?
The canonical SMILES for 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran is BrC1CC=CC2OC3=C(CCC=C3)C12.
What is the InChIKey of 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran?
The InChIKey is GZZHQQBLBUWIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h2-3,6-7,9,11-12H,1,4-5H2.
What are the key properties of 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran?
1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran has a molecular weight of 253.14 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,4a,8,9,9b-hexahydrodibenzofuran is sourced from PubChem (CID 139297049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).