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

C5H12Cl2N2 — CID 14612498

IUPAC(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
SMILESC1N[C@@H]2CN[C@H]1C2.Cl.Cl
InChIInChI=1S/C5H10N2.2ClH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H/t4-,5-;;/m0../s1
InChIKeyPIDOCGDMKRSJMT-RSLHMRQOSA-N
MW171.07 g/mol
LogP0.16
Rot. Bonds

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

(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride (PubChem CID 14612498) has the molecular formula C5H12Cl2N2 and a molecular weight of 171.07 g/mol. Its IUPAC name is (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride.

Molecular Properties

Compound Name(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
PubChem CID14612498
Molecular FormulaC5H12Cl2N2
Molecular Weight171.07 g/mol
Exact Mass170.04
IUPAC Name(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
SMILESC1N[C@@H]2CN[C@H]1C2.Cl.Cl
InChIInChI=1S/C5H10N2.2ClH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H/t4-,5-;;/m0../s1
InChIKeyPIDOCGDMKRSJMT-RSLHMRQOSA-N
XLogP0.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 50.16
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;dihydrochloride?
The IUPAC name of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride (CID 14612498) is (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride.
What is the SMILES notation for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride?
The canonical SMILES for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride is C1N[C@@H]2CN[C@H]1C2.Cl.Cl.
What is the InChIKey of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride?
The InChIKey is PIDOCGDMKRSJMT-RSLHMRQOSA-N. The full InChI is InChI=1S/C5H10N2.2ClH/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;dihydrochloride?
(1S,4S)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride has a molecular weight of 171.07 g/mol, XLogP of 0.16, 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;dihydrochloride is sourced from PubChem (CID 14612498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).