3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C11H11Br — CID 169475031

IUPAC3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESBrCC=Cc1ccc2c(c1)CC2
InChIInChI=1S/C11H11Br/c12-7-1-2-9-3-4-10-5-6-11(10)8-9/h1-4,8H,5-7H2
InChIKeyQGDMBOJDUXUHQE-UHFFFAOYSA-N
MW223.11 g/mol
LogP3.19
Rot. Bonds2

About 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 169475031) has the molecular formula C11H11Br and a molecular weight of 223.11 g/mol. Its IUPAC name is 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID169475031
Molecular FormulaC11H11Br
Molecular Weight223.11 g/mol
Exact Mass222.00
IUPAC Name3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESBrCC=Cc1ccc2c(c1)CC2
InChIInChI=1S/C11H11Br/c12-7-1-2-9-3-4-10-5-6-11(10)8-9/h1-4,8H,5-7H2
InChIKeyQGDMBOJDUXUHQE-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
3-[(1Z,3Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)buta-1,3-dienyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58696689
6-(4-bromobut-1-enyl)-3,4-dihydro-1H-naphthalen-2-one
CID 170498148
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]naphthalene
CID 54058053
4-(3-bromoprop-1-enyl)-1,2-difluorobenzene
CID 4997890
2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 126706619
1-(3-bromoprop-1-enyl)-4-tert-butylbenzene
CID 79323485
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
1-bromo-4-[(E)-3-bromoprop-1-enyl]-2-fluorobenzene
CID 81440266
3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 163718013
6-(4-aminobut-1-enyl)-3,4-dihydro-1H-naphthalen-2-one
CID 170487625

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 169475031) is 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene is BrCC=Cc1ccc2c(c1)CC2.
What is the InChIKey of 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is QGDMBOJDUXUHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br/c12-7-1-2-9-3-4-10-5-6-11(10)8-9/h1-4,8H,5-7H2.
What are the key properties of 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 223.11 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 169475031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).