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

C11H17NO3 — CID 139190389

IUPAC(2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate
SMILESCN1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O.O
InChIInChI=1S/C11H15NO2.H2O/c1-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14;/h6-9H,2-5H2,1H3;1H2/t6?,7?,8-,9+;
InChIKeyCRVBZOGBXADRKU-XYJYFTJWSA-N
MW211.26 g/mol
LogP0.21
Rot. Bonds

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

(2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate (PubChem CID 139190389) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate.

Molecular Properties

Compound Name(2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate
PubChem CID139190389
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate
SMILESCN1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O.O
InChIInChI=1S/C11H15NO2.H2O/c1-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14;/h6-9H,2-5H2,1H3;1H2/t6?,7?,8-,9+;
InChIKeyCRVBZOGBXADRKU-XYJYFTJWSA-N
XLogP0.21
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.21
H-Bond Donors ≤ 50
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 (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate?
The IUPAC name of (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate (CID 139190389) is (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate.
What is the SMILES notation for (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate?
The canonical SMILES for (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate is CN1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O.O.
What is the InChIKey of (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate?
The InChIKey is CRVBZOGBXADRKU-XYJYFTJWSA-N. The full InChI is InChI=1S/C11H15NO2.H2O/c1-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14;/h6-9H,2-5H2,1H3;1H2/t6?,7?,8-,9+;.
What are the key properties of (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate?
(2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate has a molecular weight of 211.26 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-methyl-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione;hydrate is sourced from PubChem (CID 139190389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).