(4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane

C8H11Br — CID 131052739

IUPAC(4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane
SMILESBrC[C@H]1C[C@@]12CC21CC1
InChIInChI=1S/C8H11Br/c9-4-6-3-8(6)5-7(8)1-2-7/h6H,1-5H2/t6-,8-/m1/s1
InChIKeyLVFJRNZSCSKVDM-HTRCEHHLSA-N
MW187.08 g/mol
LogP2.57
Rot. Bonds1

About (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane

(4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane (PubChem CID 131052739) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane.

Molecular Properties

Compound Name(4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane
PubChem CID131052739
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name(4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane
SMILESBrC[C@H]1C[C@@]12CC21CC1
InChIInChI=1S/C8H11Br/c9-4-6-3-8(6)5-7(8)1-2-7/h6H,1-5H2/t6-,8-/m1/s1
InChIKeyLVFJRNZSCSKVDM-HTRCEHHLSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane?
The IUPAC name of (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane (CID 131052739) is (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane.
What is the SMILES notation for (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane?
The canonical SMILES for (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane is BrC[C@H]1C[C@@]12CC21CC1.
What is the InChIKey of (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane?
The InChIKey is LVFJRNZSCSKVDM-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H11Br/c9-4-6-3-8(6)5-7(8)1-2-7/h6H,1-5H2/t6-,8-/m1/s1.
What are the key properties of (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane?
(4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane has a molecular weight of 187.08 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(bromomethyl)dispiro[2.0.24.13]heptane is sourced from PubChem (CID 131052739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).