(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene

C9H11N — CID 46910419

IUPAC(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1CN=C[C@H]12
InChIInChI=1S/C9H11N/c1-2-7-3-6(1)8-4-10-5-9(7)8/h1-2,4,6-9H,3,5H2/t6-,7+,8-,9+/m0/s1
InChIKeyMKYMCHGSSXMPHP-UYXSQOIJSA-N
MW133.19 g/mol
LogP1.51
Rot. Bonds

About (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene

(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 46910419) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID46910419
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1CN=C[C@H]12
InChIInChI=1S/C9H11N/c1-2-7-3-6(1)8-4-10-5-9(7)8/h1-2,4,6-9H,3,5H2/t6-,7+,8-,9+/m0/s1
InChIKeyMKYMCHGSSXMPHP-UYXSQOIJSA-N
XLogP1.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene (CID 46910419) is (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene is C1=C[C@H]2C[C@@H]1[C@H]1CN=C[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is MKYMCHGSSXMPHP-UYXSQOIJSA-N. The full InChI is InChI=1S/C9H11N/c1-2-7-3-6(1)8-4-10-5-9(7)8/h1-2,4,6-9H,3,5H2/t6-,7+,8-,9+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene?
(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 133.19 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 46910419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).