3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene

C13H17Br — CID 169476516

IUPAC3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C=CCBr)c1C
InChIInChI=1S/C13H17Br/c1-9-8-10(2)12(4)13(11(9)3)6-5-7-14/h5-6,8H,7H2,1-4H3
InChIKeyFSPAWUIGXGJBQU-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.33
Rot. Bonds2

About 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene

3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene (PubChem CID 169476516) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene
PubChem CID169476516
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C=CCBr)c1C
InChIInChI=1S/C13H17Br/c1-9-8-10(2)12(4)13(11(9)3)6-5-7-14/h5-6,8H,7H2,1-4H3
InChIKeyFSPAWUIGXGJBQU-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.33
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 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene (CID 169476516) is 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C=CCBr)c1C.
What is the InChIKey of 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is FSPAWUIGXGJBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c1-9-8-10(2)12(4)13(11(9)3)6-5-7-14/h5-6,8H,7H2,1-4H3.
What are the key properties of 3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene?
3-(3-bromoprop-1-enyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 253.18 g/mol, XLogP of 4.33, 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)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 169476516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).