1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene

C13H17Br — CID 82088113

IUPAC1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene
SMILESC/C(=C\CCBr)c1cccc(C)c1C
InChIInChI=1S/C13H17Br/c1-10-6-4-8-13(12(10)3)11(2)7-5-9-14/h4,6-8H,5,9H2,1-3H3/b11-7+
InChIKeySEANJRPTNLYUEZ-YRNVUSSQSA-N
MW253.18 g/mol
LogP4.49
Rot. Bonds3

About 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene

1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene (PubChem CID 82088113) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene
PubChem CID82088113
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene
SMILESC/C(=C\CCBr)c1cccc(C)c1C
InChIInChI=1S/C13H17Br/c1-10-6-4-8-13(12(10)3)11(2)7-5-9-14/h4,6-8H,5,9H2,1-3H3/b11-7+
InChIKeySEANJRPTNLYUEZ-YRNVUSSQSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.49
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 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene?
The IUPAC name of 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene (CID 82088113) is 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene is C/C(=C\CCBr)c1cccc(C)c1C.
What is the InChIKey of 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene?
The InChIKey is SEANJRPTNLYUEZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H17Br/c1-10-6-4-8-13(12(10)3)11(2)7-5-9-14/h4,6-8H,5,9H2,1-3H3/b11-7+.
What are the key properties of 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene?
1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene has a molecular weight of 253.18 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-bromopent-2-en-2-yl]-2,3-dimethylbenzene is sourced from PubChem (CID 82088113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).