(1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene

C9H11Br — CID 154814375

IUPAC(1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene
SMILESBr[C@@H]1CC=C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H11Br/c10-9-3-1-2-7-4-5-8(9)6-7/h1-2,4-5,7-9H,3,6H2/t7-,8+,9-/m1/s1
InChIKeyNOXASCZUCMNKET-HRDYMLBCSA-N
MW199.09 g/mol
LogP2.90
Rot. Bonds

About (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene

(1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene (PubChem CID 154814375) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene.

Molecular Properties

Compound Name(1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene
PubChem CID154814375
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Name(1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene
SMILESBr[C@@H]1CC=C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H11Br/c10-9-3-1-2-7-4-5-8(9)6-7/h1-2,4-5,7-9H,3,6H2/t7-,8+,9-/m1/s1
InChIKeyNOXASCZUCMNKET-HRDYMLBCSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 52.90
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 (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene?
The IUPAC name of (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene (CID 154814375) is (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene.
What is the SMILES notation for (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene?
The canonical SMILES for (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene is Br[C@@H]1CC=C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene?
The InChIKey is NOXASCZUCMNKET-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H11Br/c10-9-3-1-2-7-4-5-8(9)6-7/h1-2,4-5,7-9H,3,6H2/t7-,8+,9-/m1/s1.
What are the key properties of (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene?
(1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene has a molecular weight of 199.09 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-5-bromobicyclo[4.2.1]nona-2,7-diene is sourced from PubChem (CID 154814375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).