dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

C14H14N2O5 — CID 15505936

IUPACdimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2c3ccccc3[C@H]1N2N=O
InChIInChI=1S/C14H14N2O5/c1-20-13(17)9-10(14(18)21-2)12-8-6-4-3-5-7(8)11(9)16(12)15-19/h3-6,9-12H,1-2H3/t9-,10+,11-,12+
InChIKeyFPIRJQJKNJCKEK-BKUVIOGVSA-N
MW290.28 g/mol
LogP1.36
Rot. Bonds3

About dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (PubChem CID 15505936) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
PubChem CID15505936
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namedimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2c3ccccc3[C@H]1N2N=O
InChIInChI=1S/C14H14N2O5/c1-20-13(17)9-10(14(18)21-2)12-8-6-4-3-5-7(8)11(9)16(12)15-19/h3-6,9-12H,1-2H3/t9-,10+,11-,12+
InChIKeyFPIRJQJKNJCKEK-BKUVIOGVSA-N
XLogP1.36
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(1S,8R,9S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
CID 132579853
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CID 97359010
dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (CID 15505936) is dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2c3ccccc3[C@H]1N2N=O.
What is the InChIKey of dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The InChIKey is FPIRJQJKNJCKEK-BKUVIOGVSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-20-13(17)9-10(14(18)21-2)12-8-6-4-3-5-7(8)11(9)16(12)15-19/h3-6,9-12H,1-2H3/t9-,10+,11-,12+.
What are the key properties of dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate has a molecular weight of 290.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is sourced from PubChem (CID 15505936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).