(1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene

C6H7N — CID 11126181

IUPAC(1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene
SMILESC1=C[C@@H]2C[C@H]1C=N2
InChIInChI=1S/C6H7N/c1-2-6-3-5(1)4-7-6/h1-2,4-6H,3H2/t5-,6+/m0/s1
InChIKeyBIXPJRFRJANWRK-NTSWFWBYSA-N
MW93.13 g/mol
LogP1.02
Rot. Bonds

About (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 11126181) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene
PubChem CID11126181
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Name(1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene
SMILESC1=C[C@@H]2C[C@H]1C=N2
InChIInChI=1S/C6H7N/c1-2-6-3-5(1)4-7-6/h1-2,4-6H,3H2/t5-,6+/m0/s1
InChIKeyBIXPJRFRJANWRK-NTSWFWBYSA-N
XLogP1.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
3-Aza-bicyclo[3.2.1]octa-3,6-diene
CID 86038673
2-Azabicyclo[3.2.0]hepta-2,6-diene
CID 15130600
2-Azabicyclo[2.2.1]hepta-2,5-diene
CID 15178579
2-Cyclopropyl-2,5-dihydropyridine
CID 54163106
2-Azabicyclo[2.2.1]hepta-1,5-diene
CID 67863616
3a,4,7,7a-tetrahydro-3H-indole
CID 70103625
3a,4,5,7a-tetrahydro-3H-indole
CID 90988248
2-Azabicyclo[2.2.2]octa-2,5-diene
CID 85851185
CID 101764010
CID 101764010

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene (CID 11126181) is (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene is C1=C[C@@H]2C[C@H]1C=N2.
What is the InChIKey of (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is BIXPJRFRJANWRK-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H7N/c1-2-6-3-5(1)4-7-6/h1-2,4-6H,3H2/t5-,6+/m0/s1.
What are the key properties of (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 93.13 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-azabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 11126181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).