(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one

C10H13NO — CID 122205081

IUPAC(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one
SMILESO=C1CC[C@@H]2[C@H](N1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H13NO/c12-9-4-3-8-6-1-2-7(5-6)10(8)11-9/h1-2,6-8,10H,3-5H2,(H,11,12)/t6-,7+,8-,10+/m0/s1
InChIKeyQVVORRMJLPPNBG-PYHGXSLLSA-N
MW163.22 g/mol
LogP1.09
Rot. Bonds

About (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one

(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one (PubChem CID 122205081) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one.

Molecular Properties

Compound Name(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one
PubChem CID122205081
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one
SMILESO=C1CC[C@@H]2[C@H](N1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H13NO/c12-9-4-3-8-6-1-2-7(5-6)10(8)11-9/h1-2,6-8,10H,3-5H2,(H,11,12)/t6-,7+,8-,10+/m0/s1
InChIKeyQVVORRMJLPPNBG-PYHGXSLLSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one?
The IUPAC name of (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one (CID 122205081) is (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one.
What is the SMILES notation for (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one?
The canonical SMILES for (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one is O=C1CC[C@@H]2[C@H](N1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one?
The InChIKey is QVVORRMJLPPNBG-PYHGXSLLSA-N. The full InChI is InChI=1S/C10H13NO/c12-9-4-3-8-6-1-2-7(5-6)10(8)11-9/h1-2,6-8,10H,3-5H2,(H,11,12)/t6-,7+,8-,10+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one?
(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one has a molecular weight of 163.22 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one is sourced from PubChem (CID 122205081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).