(2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

C10H13NO2 — CID 15581987

IUPAC(2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1NC(=O)[C@H]2C3CCC(CC3)[C@@H]12
InChIInChI=1S/C10H13NO2/c12-9-7-5-1-2-6(4-3-5)8(7)10(13)11-9/h5-8H,1-4H2,(H,11,12,13)/t5?,6?,7-,8+
InChIKeyGZCMBOIXKWSTSJ-HYNHDVCUSA-N
MW179.22 g/mol
LogP0.70
Rot. Bonds

About (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

(2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 15581987) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID15581987
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1NC(=O)[C@H]2C3CCC(CC3)[C@@H]12
InChIInChI=1S/C10H13NO2/c12-9-7-5-1-2-6(4-3-5)8(7)10(13)11-9/h5-8H,1-4H2,(H,11,12,13)/t5?,6?,7-,8+
InChIKeyGZCMBOIXKWSTSJ-HYNHDVCUSA-N
XLogP0.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-Hexahydrophthalimide
CID 6992236
1H-Isoindole-1,3(2H)-dione, hexahydro-
CID 73559
4-Azatricyclo(5.2.2.0,2,6)undecane-3,5-dione
CID 15581986
4-Azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771336
1H-Isoindole-1,3(2H)-dione, hexahydro-, trans-
CID 643366
Methylhexahydrophthalimide
CID 19367541
5-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4370349
4-Methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 12679902
(3aR,7aR)-Hexahydro-1H-isoindole-1,3(2H)-dione
CID 6992235
hexahydro-4,6-ethanocycloprop[f]isoindole-1,3-(2H,3aH)-dione
CID 12352226
4-Azatetracyclo[5.4.2.02,6.08,11]tridecane-3,5-dione
CID 12352233
4-Azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 14086434

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (CID 15581987) is (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is O=C1NC(=O)[C@H]2C3CCC(CC3)[C@@H]12.
What is the InChIKey of (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is GZCMBOIXKWSTSJ-HYNHDVCUSA-N. The full InChI is InChI=1S/C10H13NO2/c12-9-7-5-1-2-6(4-3-5)8(7)10(13)11-9/h5-8H,1-4H2,(H,11,12,13)/t5?,6?,7-,8+.
What are the key properties of (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
(2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 179.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 15581987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).