(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene

C9H13Br — CID 98551912

IUPAC(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene
SMILESBrC1[C@H]2CC/C=C\CC[C@H]12
InChIInChI=1S/C9H13Br/c10-9-7-5-3-1-2-4-6-8(7)9/h1-2,7-9H,3-6H2/b2-1-/t7-,8-/m0/s1
InChIKeyLXKYTJPGCHYCAW-BNPBDYDZSA-N
MW201.11 g/mol
LogP3.13
Rot. Bonds

About (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene

(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene (PubChem CID 98551912) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene.

Molecular Properties

Compound Name(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene
PubChem CID98551912
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene
SMILESBrC1[C@H]2CC/C=C\CC[C@H]12
InChIInChI=1S/C9H13Br/c10-9-7-5-3-1-2-4-6-8(7)9/h1-2,7-9H,3-6H2/b2-1-/t7-,8-/m0/s1
InChIKeyLXKYTJPGCHYCAW-BNPBDYDZSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene?
The IUPAC name of (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene (CID 98551912) is (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene.
What is the SMILES notation for (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene?
The canonical SMILES for (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene is BrC1[C@H]2CC/C=C\CC[C@H]12.
What is the InChIKey of (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene?
The InChIKey is LXKYTJPGCHYCAW-BNPBDYDZSA-N. The full InChI is InChI=1S/C9H13Br/c10-9-7-5-3-1-2-4-6-8(7)9/h1-2,7-9H,3-6H2/b2-1-/t7-,8-/m0/s1.
What are the key properties of (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene?
(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene has a molecular weight of 201.11 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene is sourced from PubChem (CID 98551912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).