(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride

C6H10ClN — CID 71743647

IUPAC(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride
SMILESC1=C[C@@H]2C[C@H]1CN2.Cl
InChIInChI=1S/C6H9N.ClH/c1-2-6-3-5(1)4-7-6;/h1-2,5-7H,3-4H2;1H/t5-,6+;/m0./s1
InChIKeyLWWSHTRITJEGCB-RIHPBJNCSA-N
MW131.61 g/mol
LogP0.96
Rot. Bonds

About (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride

(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride (PubChem CID 71743647) has the molecular formula C6H10ClN and a molecular weight of 131.61 g/mol. Its IUPAC name is (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride.

Molecular Properties

Compound Name(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride
PubChem CID71743647
Molecular FormulaC6H10ClN
Molecular Weight131.61 g/mol
Exact Mass131.05
IUPAC Name(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride
SMILESC1=C[C@@H]2C[C@H]1CN2.Cl
InChIInChI=1S/C6H9N.ClH/c1-2-6-3-5(1)4-7-6;/h1-2,5-7H,3-4H2;1H/t5-,6+;/m0./s1
InChIKeyLWWSHTRITJEGCB-RIHPBJNCSA-N
XLogP0.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.61
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Azabicyclo[2.2.1]hept-5-ene
CID 138805
7-Azanorbornene
CID 143286
2-Azabicyclo[3.2.0]hept-6-ene
CID 14815768
2-Azabicyclo(2.2.1)hept-5-ene hydrochloride
CID 12729804
(1R,4S)-2-Azabicyclo[2.2.1]hept-5-ene hydrochloride
CID 71743646
2,3,3a,7a-tetrahydro-1H-indole
CID 15821030
2,3,3a,4,5,7a-Hexahydroindole
CID 18426479
6-Azabicyclo[3.2.1]oct-3-ene
CID 57766358
3-(Fluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 126762669
(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium
CID 135038907
2-(2-Azabicyclo[2.2.1]hept-5-en-2-yl)ethanamine
CID 535757
(1S,5R)-2-azabicyclo[3.2.0]hept-6-ene
CID 639338

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride?
The IUPAC name of (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride (CID 71743647) is (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride.
What is the SMILES notation for (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride?
The canonical SMILES for (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride is C1=C[C@@H]2C[C@H]1CN2.Cl.
What is the InChIKey of (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride?
The InChIKey is LWWSHTRITJEGCB-RIHPBJNCSA-N. The full InChI is InChI=1S/C6H9N.ClH/c1-2-6-3-5(1)4-7-6;/h1-2,5-7H,3-4H2;1H/t5-,6+;/m0./s1.
What are the key properties of (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride?
(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride has a molecular weight of 131.61 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-azabicyclo[2.2.1]hept-5-ene;hydrochloride is sourced from PubChem (CID 71743647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).