3-bromoprop-1-enylbenzene;prop-1-ene

C12H15Br — CID 67394567

IUPAC3-bromoprop-1-enylbenzene;prop-1-ene
SMILESBrCC=Cc1ccccc1.C=CC
InChIInChI=1S/C9H9Br.C3H6/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-7H,8H2;3H,1H2,2H3
InChIKeyLRJPSYSMESHJGM-UHFFFAOYSA-N
MW239.16 g/mol
LogP4.29
Rot. Bonds2

About 3-bromoprop-1-enylbenzene;prop-1-ene

3-bromoprop-1-enylbenzene;prop-1-ene (PubChem CID 67394567) has the molecular formula C12H15Br and a molecular weight of 239.16 g/mol. Its IUPAC name is 3-bromoprop-1-enylbenzene;prop-1-ene.

Molecular Properties

Compound Name3-bromoprop-1-enylbenzene;prop-1-ene
PubChem CID67394567
Molecular FormulaC12H15Br
Molecular Weight239.16 g/mol
Exact Mass238.04
IUPAC Name3-bromoprop-1-enylbenzene;prop-1-ene
SMILESBrCC=Cc1ccccc1.C=CC
InChIInChI=1S/C9H9Br.C3H6/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-7H,8H2;3H,1H2,2H3
InChIKeyLRJPSYSMESHJGM-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hex-1-enylbenzene;prop-1-ene
CID 157442084
4-(3-bromoprop-1-enyl)-N,N-diphenylaniline
CID 169476559
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(1E,4E)-hexa-1,4-dienyl]benzene
CID 13068859
benzene;but-1-enylbenzene
CID 157481332
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114
1-[(E)-3-bromoprop-1-enyl]-3-methylbenzene
CID 15662681
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960
1-(3-bromoprop-1-enyl)-4-tert-butylbenzene
CID 79323485
[(E)-5-bromopent-1-enyl]benzene
CID 10977131

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-enylbenzene;prop-1-ene?
The IUPAC name of 3-bromoprop-1-enylbenzene;prop-1-ene (CID 67394567) is 3-bromoprop-1-enylbenzene;prop-1-ene.
What is the SMILES notation for 3-bromoprop-1-enylbenzene;prop-1-ene?
The canonical SMILES for 3-bromoprop-1-enylbenzene;prop-1-ene is BrCC=Cc1ccccc1.C=CC.
What is the InChIKey of 3-bromoprop-1-enylbenzene;prop-1-ene?
The InChIKey is LRJPSYSMESHJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br.C3H6/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-7H,8H2;3H,1H2,2H3.
What are the key properties of 3-bromoprop-1-enylbenzene;prop-1-ene?
3-bromoprop-1-enylbenzene;prop-1-ene has a molecular weight of 239.16 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-enylbenzene;prop-1-ene is sourced from PubChem (CID 67394567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).