1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran

C12H10BrClO — CID 167201259

IUPAC1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran
SMILESClC1=CCC(Br)C2=C1OC1CC=CC=C21
InChIInChI=1S/C12H10BrClO/c13-8-5-6-9(14)12-11(8)7-3-1-2-4-10(7)15-12/h1-3,6,8,10H,4-5H2
InChIKeySWEWMIITIQCKHL-UHFFFAOYSA-N
MW285.57 g/mol
LogP3.82
Rot. Bonds

About 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran

1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran (PubChem CID 167201259) has the molecular formula C12H10BrClO and a molecular weight of 285.57 g/mol. Its IUPAC name is 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran.

Molecular Properties

Compound Name1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran
PubChem CID167201259
Molecular FormulaC12H10BrClO
Molecular Weight285.57 g/mol
Exact Mass283.96
IUPAC Name1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran
SMILESClC1=CCC(Br)C2=C1OC1CC=CC=C21
InChIInChI=1S/C12H10BrClO/c13-8-5-6-9(14)12-11(8)7-3-1-2-4-10(7)15-12/h1-3,6,8,10H,4-5H2
InChIKeySWEWMIITIQCKHL-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran?
The IUPAC name of 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran (CID 167201259) is 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran.
What is the SMILES notation for 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran?
The canonical SMILES for 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran is ClC1=CCC(Br)C2=C1OC1CC=CC=C21.
What is the InChIKey of 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran?
The InChIKey is SWEWMIITIQCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO/c13-8-5-6-9(14)12-11(8)7-3-1-2-4-10(7)15-12/h1-3,6,8,10H,4-5H2.
What are the key properties of 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran?
1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran has a molecular weight of 285.57 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-1,2,5a,6-tetrahydrodibenzofuran is sourced from PubChem (CID 167201259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).