(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene

C8H11Br — CID 99137828

IUPAC(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
SMILESBrC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H11Br/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2/t6-,7-,8+/m0/s1
InChIKeyXCDJEPZLSGMJSM-BIIVOSGPSA-N
MW187.08 g/mol
LogP2.59
Rot. Bonds1

About (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene

(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 99137828) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID99137828
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
SMILESBrC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H11Br/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2/t6-,7-,8+/m0/s1
InChIKeyXCDJEPZLSGMJSM-BIIVOSGPSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 52.59
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

5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
(1R,4R)-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 11815475
CID 123207984
CID 123207984
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
2-bicyclo[2.2.1]hept-5-enylmethanamine;methane
CID 169244944
5-(cyclopropylmethyl)bicyclo[2.2.1]hept-2-ene
CID 59717872
2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanamine
CID 98147464
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 1376228
2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 677824
2-bicyclo[2.2.1]hept-5-enylmethyl(chloro)silane
CID 123360565
1-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]-N-chloromethanamine
CID 58543795

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene (CID 99137828) is (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene is BrC[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is XCDJEPZLSGMJSM-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H11Br/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2/t6-,7-,8+/m0/s1.
What are the key properties of (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene?
(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 187.08 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 99137828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).