1-bromo-4-(cyclobuten-1-ylmethyl)benzene

C11H11Br — CID 71773311

IUPAC1-bromo-4-(cyclobuten-1-ylmethyl)benzene
SMILESBrc1ccc(CC2=CCC2)cc1
InChIInChI=1S/C11H11Br/c12-11-6-4-10(5-7-11)8-9-2-1-3-9/h2,4-7H,1,3,8H2
InChIKeyIOHOZGPBCVBCLK-UHFFFAOYSA-N
MW223.11 g/mol
LogP3.71
Rot. Bonds2

About 1-bromo-4-(cyclobuten-1-ylmethyl)benzene

1-bromo-4-(cyclobuten-1-ylmethyl)benzene (PubChem CID 71773311) has the molecular formula C11H11Br and a molecular weight of 223.11 g/mol. Its IUPAC name is 1-bromo-4-(cyclobuten-1-ylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(cyclobuten-1-ylmethyl)benzene
PubChem CID71773311
Molecular FormulaC11H11Br
Molecular Weight223.11 g/mol
Exact Mass222.00
IUPAC Name1-bromo-4-(cyclobuten-1-ylmethyl)benzene
SMILESBrc1ccc(CC2=CCC2)cc1
InChIInChI=1S/C11H11Br/c12-11-6-4-10(5-7-11)8-9-2-1-3-9/h2,4-7H,1,3,8H2
InChIKeyIOHOZGPBCVBCLK-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(cyclobuten-1-ylmethyl)benzene?
The IUPAC name of 1-bromo-4-(cyclobuten-1-ylmethyl)benzene (CID 71773311) is 1-bromo-4-(cyclobuten-1-ylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(cyclobuten-1-ylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(cyclobuten-1-ylmethyl)benzene is Brc1ccc(CC2=CCC2)cc1.
What is the InChIKey of 1-bromo-4-(cyclobuten-1-ylmethyl)benzene?
The InChIKey is IOHOZGPBCVBCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br/c12-11-6-4-10(5-7-11)8-9-2-1-3-9/h2,4-7H,1,3,8H2.
What are the key properties of 1-bromo-4-(cyclobuten-1-ylmethyl)benzene?
1-bromo-4-(cyclobuten-1-ylmethyl)benzene has a molecular weight of 223.11 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(cyclobuten-1-ylmethyl)benzene is sourced from PubChem (CID 71773311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).