5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene

C13H13Br — CID 69021771

IUPAC5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene
SMILESBrc1cccc(C2CC3C=CC2C3)c1
InChIInChI=1S/C13H13Br/c14-12-3-1-2-10(8-12)13-7-9-4-5-11(13)6-9/h1-5,8-9,11,13H,6-7H2
InChIKeyBRYNIIKRRLUHMQ-UHFFFAOYSA-N
MW249.15 g/mol
LogP4.13
Rot. Bonds1

About 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene

5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 69021771) has the molecular formula C13H13Br and a molecular weight of 249.15 g/mol. Its IUPAC name is 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene
PubChem CID69021771
Molecular FormulaC13H13Br
Molecular Weight249.15 g/mol
Exact Mass248.02
IUPAC Name5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene
SMILESBrc1cccc(C2CC3C=CC2C3)c1
InChIInChI=1S/C13H13Br/c14-12-3-1-2-10(8-12)13-7-9-4-5-11(13)6-9/h1-5,8-9,11,13H,6-7H2
InChIKeyBRYNIIKRRLUHMQ-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 54.13
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

5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione
CID 54228375
1-[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-N-methylmethanamine
CID 94558340
1-[(1R,2S)-2-(3-bromophenyl)cyclopropyl]-N-methylmethanamine
CID 94558337
2-(3-bromophenyl)cyclopropane-1-carbonitrile
CID 82080179
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline
CID 43762851
2-(3-bromophenyl)imidazolidine
CID 57237390
1-bromo-3-(2-propylcyclopropyl)benzene
CID 142794167
[4-[(4R)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]-diphenylphosphane
CID 88878262
4-(3-bromophenyl)piperidine;hydrochloride
CID 46735221
(1R)-2-(3-bromophenyl)cyclopentan-1-ol
CID 172622901
2-(3-bromophenyl)-4-methylazetidine
CID 116822056
3-(3-bromophenyl)-5-methylpiperidine
CID 82381656

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene (CID 69021771) is 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene is Brc1cccc(C2CC3C=CC2C3)c1.
What is the InChIKey of 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is BRYNIIKRRLUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br/c14-12-3-1-2-10(8-12)13-7-9-4-5-11(13)6-9/h1-5,8-9,11,13H,6-7H2.
What are the key properties of 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene?
5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 249.15 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 69021771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).