1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene

C10H13BrO — CID 174417666

IUPAC1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
SMILESCCCBr.c1cc2cc(c1)OC2
InChIInChI=1S/C7H6O.C3H7Br/c1-2-6-4-7(3-1)8-5-6;1-2-3-4/h1-4H,5H2;2-3H2,1H3
InChIKeyDPSSDOGGNIZOSH-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.37
Rot. Bonds1

About 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene

1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene (PubChem CID 174417666) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene.

Molecular Properties

Compound Name1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
PubChem CID174417666
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
SMILESCCCBr.c1cc2cc(c1)OC2
InChIInChI=1S/C7H6O.C3H7Br/c1-2-6-4-7(3-1)8-5-6;1-2-3-4/h1-4H,5H2;2-3H2,1H3
InChIKeyDPSSDOGGNIZOSH-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.37
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-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The IUPAC name of 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene (CID 174417666) is 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene.
What is the SMILES notation for 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The canonical SMILES for 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene is CCCBr.c1cc2cc(c1)OC2.
What is the InChIKey of 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The InChIKey is DPSSDOGGNIZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C3H7Br/c1-2-6-4-7(3-1)8-5-6;1-2-3-4/h1-4H,5H2;2-3H2,1H3.
What are the key properties of 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene has a molecular weight of 229.12 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene is sourced from PubChem (CID 174417666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).