(1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C13H14N2O — CID 135081533

IUPAC(1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1=C(C)[C@@H]2C(=[N+]=[N-])C(=O)[C@H]1[C@@H]1C=CC[C@H]21
InChIInChI=1S/C13H14N2O/c1-6-7(2)11-9-5-3-4-8(9)10(6)12(15-14)13(11)16/h3,5,8-11H,4H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyIUNRZBOMFYZKGK-ZRUFSTJUSA-N
MW214.27 g/mol
LogP2.01
Rot. Bonds

About (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 135081533) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID135081533
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1=C(C)[C@@H]2C(=[N+]=[N-])C(=O)[C@H]1[C@@H]1C=CC[C@H]21
InChIInChI=1S/C13H14N2O/c1-6-7(2)11-9-5-3-4-8(9)10(6)12(15-14)13(11)16/h3,5,8-11H,4H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyIUNRZBOMFYZKGK-ZRUFSTJUSA-N
XLogP2.01
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 135081533) is (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is CC1=C(C)[C@@H]2C(=[N+]=[N-])C(=O)[C@H]1[C@@H]1C=CC[C@H]21.
What is the InChIKey of (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is IUNRZBOMFYZKGK-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H14N2O/c1-6-7(2)11-9-5-3-4-8(9)10(6)12(15-14)13(11)16/h3,5,8-11H,4H2,1-2H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 214.27 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-9-diazo-10,11-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 135081533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).