(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid

C11H10N2O3 — CID 132579853

IUPAC(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
SMILESO=NN1[C@H]2C[C@H](C(=O)O)[C@@H]1c1ccccc12
InChIInChI=1S/C11H10N2O3/c14-11(15)8-5-9-6-3-1-2-4-7(6)10(8)13(9)12-16/h1-4,8-10H,5H2,(H,14,15)/t8-,9-,10-/m0/s1
InChIKeyJOFRXFSSUCRLDG-GUBZILKMSA-N
MW218.21 g/mol
LogP1.87
Rot. Bonds2

About (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid

(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid (PubChem CID 132579853) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

Compound Name(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
PubChem CID132579853
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
SMILESO=NN1[C@H]2C[C@H](C(=O)O)[C@@H]1c1ccccc12
InChIInChI=1S/C11H10N2O3/c14-11(15)8-5-9-6-3-1-2-4-7(6)10(8)13(9)12-16/h1-4,8-10H,5H2,(H,14,15)/t8-,9-,10-/m0/s1
InChIKeyJOFRXFSSUCRLDG-GUBZILKMSA-N
XLogP1.87
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
The IUPAC name of (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid (CID 132579853) is (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid.
What is the SMILES notation for (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
The canonical SMILES for (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid is O=NN1[C@H]2C[C@H](C(=O)O)[C@@H]1c1ccccc12.
What is the InChIKey of (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
The InChIKey is JOFRXFSSUCRLDG-GUBZILKMSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-11(15)8-5-9-6-3-1-2-4-7(6)10(8)13(9)12-16/h1-4,8-10H,5H2,(H,14,15)/t8-,9-,10-/m0/s1.
What are the key properties of (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 132579853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).