(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C9H11NO2 — CID 10749555

IUPAC(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C9H11NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-7H,1-3H2,(H,10,11,12)/t4-,5+,6+,7-
InChIKeyRIVOBMOBWMOLDJ-RNGGSSJXSA-N
MW165.19 g/mol
LogP0.31
Rot. Bonds

About (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10749555) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10749555
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C9H11NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-7H,1-3H2,(H,10,11,12)/t4-,5+,6+,7-
InChIKeyRIVOBMOBWMOLDJ-RNGGSSJXSA-N
XLogP0.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10749555) is (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RIVOBMOBWMOLDJ-RNGGSSJXSA-N. The full InChI is InChI=1S/C9H11NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-7H,1-3H2,(H,10,11,12)/t4-,5+,6+,7-.
What are the key properties of (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 165.19 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10749555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).