(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one

C13H13NO2 — CID 102197195

IUPAC(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one
SMILESCN1C(=O)c2ccccc2[C@@H]2C=C[C@H]1C2O
InChIInChI=1S/C13H13NO2/c1-14-11-7-6-9(12(11)15)8-4-2-3-5-10(8)13(14)16/h2-7,9,11-12,15H,1H3/t9-,11-,12?/m0/s1
InChIKeyRZNNMUKXCKTHFD-HFLPBZFISA-N
MW215.25 g/mol
LogP1.16
Rot. Bonds

About (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one

(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one (PubChem CID 102197195) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one.

Molecular Properties

Compound Name(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one
PubChem CID102197195
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one
SMILESCN1C(=O)c2ccccc2[C@@H]2C=C[C@H]1C2O
InChIInChI=1S/C13H13NO2/c1-14-11-7-6-9(12(11)15)8-4-2-3-5-10(8)13(14)16/h2-7,9,11-12,15H,1H3/t9-,11-,12?/m0/s1
InChIKeyRZNNMUKXCKTHFD-HFLPBZFISA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one?
The IUPAC name of (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one (CID 102197195) is (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one.
What is the SMILES notation for (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one?
The canonical SMILES for (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one is CN1C(=O)c2ccccc2[C@@H]2C=C[C@H]1C2O.
What is the InChIKey of (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one?
The InChIKey is RZNNMUKXCKTHFD-HFLPBZFISA-N. The full InChI is InChI=1S/C13H13NO2/c1-14-11-7-6-9(12(11)15)8-4-2-3-5-10(8)13(14)16/h2-7,9,11-12,15H,1H3/t9-,11-,12?/m0/s1.
What are the key properties of (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one?
(1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one has a molecular weight of 215.25 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-13-hydroxy-9-methyl-9-azatricyclo[8.2.1.02,7]trideca-2,4,6,11-tetraen-8-one is sourced from PubChem (CID 102197195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).