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

C9H9NO2 — CID 57196131

IUPAC(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
SMILESO=C1NC(=O)C2=C1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-5H,1-3H2,(H,10,11,12)/t4-,5+
InChIKeyFWOWTCCXRKSTSS-SYDPRGILSA-N
MW163.18 g/mol
LogP0.37
Rot. Bonds

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

(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione (PubChem CID 57196131) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
PubChem CID57196131
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
SMILESO=C1NC(=O)C2=C1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-5H,1-3H2,(H,10,11,12)/t4-,5+
InChIKeyFWOWTCCXRKSTSS-SYDPRGILSA-N
XLogP0.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.37
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,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione (CID 57196131) is (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione is O=C1NC(=O)C2=C1[C@@H]1CC[C@H]2C1.
What is the InChIKey of (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The InChIKey is FWOWTCCXRKSTSS-SYDPRGILSA-N. The full InChI is InChI=1S/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-5H,1-3H2,(H,10,11,12)/t4-,5+.
What are the key properties of (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione has a molecular weight of 163.18 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione is sourced from PubChem (CID 57196131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).