(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide

C5H12Br2N2 — CID 14612497

IUPAC(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide
SMILESBr.Br.C1N[C@@H]2CN[C@H]1C2
InChIInChI=1S/C5H10N2.2BrH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H/t4-,5-;;/m0../s1
InChIKeyISYQWKOXKGJREA-RSLHMRQOSA-N
MW259.97 g/mol
LogP0.48
Rot. Bonds

About (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide

(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide (PubChem CID 14612497) has the molecular formula C5H12Br2N2 and a molecular weight of 259.97 g/mol. Its IUPAC name is (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide.

Molecular Properties

Compound Name(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide
PubChem CID14612497
Molecular FormulaC5H12Br2N2
Molecular Weight259.97 g/mol
Exact Mass257.94
IUPAC Name(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide
SMILESBr.Br.C1N[C@@H]2CN[C@H]1C2
InChIInChI=1S/C5H10N2.2BrH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H/t4-,5-;;/m0../s1
InChIKeyISYQWKOXKGJREA-RSLHMRQOSA-N
XLogP0.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide?
The IUPAC name of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide (CID 14612497) is (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide.
What is the SMILES notation for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide?
The canonical SMILES for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide is Br.Br.C1N[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide?
The InChIKey is ISYQWKOXKGJREA-RSLHMRQOSA-N. The full InChI is InChI=1S/C5H10N2.2BrH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H/t4-,5-;;/m0../s1.
What are the key properties of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide?
(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide has a molecular weight of 259.97 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrobromide is sourced from PubChem (CID 14612497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).