(1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde

C8H9BrO — CID 125469365

IUPAC(1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESO=CC1=C(Br)[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H9BrO/c9-8-6-2-1-5(3-6)7(8)4-10/h4-6H,1-3H2/t5-,6-/m0/s1
InChIKeyFHNXCGLEAXILAY-WDSKDSINSA-N
MW201.06 g/mol
LogP2.26
Rot. Bonds1

About (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde

(1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde (PubChem CID 125469365) has the molecular formula C8H9BrO and a molecular weight of 201.06 g/mol. Its IUPAC name is (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde
PubChem CID125469365
Molecular FormulaC8H9BrO
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Name(1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESO=CC1=C(Br)[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H9BrO/c9-8-6-2-1-5(3-6)7(8)4-10/h4-6H,1-3H2/t5-,6-/m0/s1
InChIKeyFHNXCGLEAXILAY-WDSKDSINSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 126960901
CID 126960901
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
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tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
6-cyclopropyl-1,3,5-triazine-2,4-dicarbaldehyde
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CID 90394913
(1R,4S)-bicyclo[2.2.2]octa-2,5-diene-2,3-dicarbaldehyde
CID 10702135
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555
3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
CID 83910012
(6R)-2-bromo-6-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 163656047
2-bromo-5-cyclobutyl-1,3-thiazole-4-carbaldehyde
CID 84705591
2-bromo-5-cyclopentyl-1,3-thiazole-4-carbaldehyde
CID 84710146

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The IUPAC name of (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde (CID 125469365) is (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde.
What is the SMILES notation for (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The canonical SMILES for (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde is O=CC1=C(Br)[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The InChIKey is FHNXCGLEAXILAY-WDSKDSINSA-N. The full InChI is InChI=1S/C8H9BrO/c9-8-6-2-1-5(3-6)7(8)4-10/h4-6H,1-3H2/t5-,6-/m0/s1.
What are the key properties of (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
(1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde has a molecular weight of 201.06 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-bromobicyclo[2.2.1]hept-2-ene-2-carbaldehyde is sourced from PubChem (CID 125469365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).