(2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

C8H9NO — CID 58679452

IUPAC(2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESO=C1N[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C8H9NO/c10-8-6-4-1-2-5(3-4)7(6)9-8/h1-2,4-7H,3H2,(H,9,10)/t4?,5?,6-,7+/m1/s1
InChIKeyWBZQHVKGKQXWMW-KBGZMJGOSA-N
MW135.17 g/mol
LogP0.31
Rot. Bonds

About (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

(2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (PubChem CID 58679452) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.

Molecular Properties

Compound Name(2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
PubChem CID58679452
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESO=C1N[C@H]2C3C=CC(C3)[C@@H]12
InChIInChI=1S/C8H9NO/c10-8-6-4-1-2-5(3-4)7(6)9-8/h1-2,4-7H,3H2,(H,9,10)/t4?,5?,6-,7+/m1/s1
InChIKeyWBZQHVKGKQXWMW-KBGZMJGOSA-N
XLogP0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
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 (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The IUPAC name of (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (CID 58679452) is (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.
What is the SMILES notation for (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The canonical SMILES for (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is O=C1N[C@H]2C3C=CC(C3)[C@@H]12.
What is the InChIKey of (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The InChIKey is WBZQHVKGKQXWMW-KBGZMJGOSA-N. The full InChI is InChI=1S/C8H9NO/c10-8-6-4-1-2-5(3-4)7(6)9-8/h1-2,4-7H,3H2,(H,9,10)/t4?,5?,6-,7+/m1/s1.
What are the key properties of (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
(2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one has a molecular weight of 135.17 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is sourced from PubChem (CID 58679452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).