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

C10H13NO2 — CID 148604993

IUPAC(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C10H13NO2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7+,8-
InChIKeyNDFOKPXSRHTKGQ-SOSBWXJGSA-N
MW179.22 g/mol
LogP0.65
Rot. Bonds

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

(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 148604993) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID148604993
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C10H13NO2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7+,8-
InChIKeyNDFOKPXSRHTKGQ-SOSBWXJGSA-N
XLogP0.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.65
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 (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 148604993) is (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NDFOKPXSRHTKGQ-SOSBWXJGSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7+,8-.
What are the key properties of (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 179.22 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 148604993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).