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

C10H13Br — CID 67572565

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane
SMILESCCCCBr.c1cc2ccc1-2
InChIInChI=1S/C6H4.C4H9Br/c1-2-6-4-3-5(1)6;1-2-3-4-5/h1-4H;2-4H2,1H3
InChIKeyCGKPQZDNODTWAC-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.85
Rot. Bonds2

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

bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane (PubChem CID 67572565) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane
PubChem CID67572565
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane
SMILESCCCCBr.c1cc2ccc1-2
InChIInChI=1S/C6H4.C4H9Br/c1-2-6-4-3-5(1)6;1-2-3-4-5/h1-4H;2-4H2,1H3
InChIKeyCGKPQZDNODTWAC-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.85
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-bromobutane?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane (CID 67572565) is bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane is CCCCBr.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane?
The InChIKey is CGKPQZDNODTWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C4H9Br/c1-2-6-4-3-5(1)6;1-2-3-4-5/h1-4H;2-4H2,1H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane?
bicyclo[2.2.0]hexa-1,3,5-triene;1-bromobutane has a molecular weight of 213.12 g/mol, XLogP of 3.85, 2 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-bromobutane is sourced from PubChem (CID 67572565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).