bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane

C9H11Br — CID 20541574

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane
SMILESCCCBr.c1cc2ccc1-2
InChIInChI=1S/C6H4.C3H7Br/c1-2-6-4-3-5(1)6;1-2-3-4/h1-4H;2-3H2,1H3
InChIKeyNQBPDOYNOQHKTH-UHFFFAOYSA-N
MW199.09 g/mol
LogP3.46
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane

bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane (PubChem CID 20541574) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane
PubChem CID20541574
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane
SMILESCCCBr.c1cc2ccc1-2
InChIInChI=1S/C6H4.C3H7Br/c1-2-6-4-3-5(1)6;1-2-3-4/h1-4H;2-3H2,1H3
InChIKeyNQBPDOYNOQHKTH-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane (CID 20541574) is bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane is CCCBr.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane?
The InChIKey is NQBPDOYNOQHKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H7Br/c1-2-6-4-3-5(1)6;1-2-3-4/h1-4H;2-3H2,1H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane?
bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane has a molecular weight of 199.09 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1-bromopropane is sourced from PubChem (CID 20541574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).