1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene

C16H19Br — CID 10924264

IUPAC1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene
SMILESC=C[C@@H]1CC[C@@H](C=C)C1(C)c1ccc(Br)cc1
InChIInChI=1S/C16H19Br/c1-4-12-6-7-13(5-2)16(12,3)14-8-10-15(17)11-9-14/h4-5,8-13H,1-2,6-7H2,3H3/t12-,13-/m1/s1
InChIKeySEYQZQSAAQYUBJ-CHWSQXEVSA-N
MW291.23 g/mol
LogP5.11
Rot. Bonds3

About 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene

1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene (PubChem CID 10924264) has the molecular formula C16H19Br and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene
PubChem CID10924264
Molecular FormulaC16H19Br
Molecular Weight291.23 g/mol
Exact Mass290.07
IUPAC Name1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene
SMILESC=C[C@@H]1CC[C@@H](C=C)C1(C)c1ccc(Br)cc1
InChIInChI=1S/C16H19Br/c1-4-12-6-7-13(5-2)16(12,3)14-8-10-15(17)11-9-14/h4-5,8-13H,1-2,6-7H2,3H3/t12-,13-/m1/s1
InChIKeySEYQZQSAAQYUBJ-CHWSQXEVSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.23
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-(4-bromophenyl)-2-methylcyclopropan-1-amine
CID 94419650
1-bromo-4-ethenylbenzene;ethane
CID 144688744
azane;1,4-dibromobenzene
CID 175259215
5-(4-bromophenyl)-5-methyl-1-prop-2-enyl-4H-imidazol-2-amine
CID 79497489
1-[4-(4-bromophenyl)phenyl]bicyclo[2.2.1]heptane
CID 156576322
(2R,4R)-2-(4-bromophenyl)-4-ethenyloxolane-3,3-dicarbonitrile
CID 11833595
2-(4-bromophenyl)-2-methylpiperidin-3-ol
CID 115050363
1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 82382874
1-bromo-4-[4-(1-ethylcyclopropyl)phenyl]benzene
CID 89447294
4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 67492225
3-ethenyl-2,2-dimethyloxolane
CID 70126391
1-(4-bromophenyl)-2-methylcyclopentan-1-amine
CID 79679716

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene?
The IUPAC name of 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene (CID 10924264) is 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene.
What is the SMILES notation for 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene?
The canonical SMILES for 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene is C=C[C@@H]1CC[C@@H](C=C)C1(C)c1ccc(Br)cc1.
What is the InChIKey of 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene?
The InChIKey is SEYQZQSAAQYUBJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19Br/c1-4-12-6-7-13(5-2)16(12,3)14-8-10-15(17)11-9-14/h4-5,8-13H,1-2,6-7H2,3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene?
1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene has a molecular weight of 291.23 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene is sourced from PubChem (CID 10924264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).