trans-(1S,2S)-1,2-dibromocycloheptane

C7H12Br2 — CID 21122338

IUPACtrans-(1S,2S)-1,2-dibromocycloheptane
SMILESBr[C@H]1CCCCC[C@@H]1Br
InChIInChI=1S/C7H12Br2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyPQKOJNVKGNOTKZ-BQBZGAKWSA-N
MW255.98 g/mol
LogP3.48
Rot. Bonds

About trans-(1S,2S)-1,2-dibromocycloheptane

trans-(1S,2S)-1,2-dibromocycloheptane (PubChem CID 21122338) has the molecular formula C7H12Br2 and a molecular weight of 255.98 g/mol. Its IUPAC name is trans-(1S,2S)-1,2-dibromocycloheptane.

Molecular Properties

Compound Nametrans-(1S,2S)-1,2-dibromocycloheptane
PubChem CID21122338
Molecular FormulaC7H12Br2
Molecular Weight255.98 g/mol
Exact Mass253.93
IUPAC Nametrans-(1S,2S)-1,2-dibromocycloheptane
SMILESBr[C@H]1CCCCC[C@@H]1Br
InChIInChI=1S/C7H12Br2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyPQKOJNVKGNOTKZ-BQBZGAKWSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.98
LogP ≤ 53.48
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 trans-(1S,2S)-1,2-dibromocycloheptane?
The IUPAC name of trans-(1S,2S)-1,2-dibromocycloheptane (CID 21122338) is trans-(1S,2S)-1,2-dibromocycloheptane.
What is the SMILES notation for trans-(1S,2S)-1,2-dibromocycloheptane?
The canonical SMILES for trans-(1S,2S)-1,2-dibromocycloheptane is Br[C@H]1CCCCC[C@@H]1Br.
What is the InChIKey of trans-(1S,2S)-1,2-dibromocycloheptane?
The InChIKey is PQKOJNVKGNOTKZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H12Br2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5H2/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-1,2-dibromocycloheptane?
trans-(1S,2S)-1,2-dibromocycloheptane has a molecular weight of 255.98 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1,2-dibromocycloheptane is sourced from PubChem (CID 21122338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).