(1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile

C12H13NO — CID 10679141

IUPAC(1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile
SMILESN#C[C@@H]1C=C[C@H]2C(=O)[C@@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C12H13NO/c13-6-7-4-5-10-8-2-1-3-9(8)11(7)12(10)14/h4-5,7-11H,1-3H2/t7-,8-,9+,10+,11-/m0/s1
InChIKeyCXZABWLVZLEWDS-DAWVFNFOSA-N
MW187.24 g/mol
LogP1.93
Rot. Bonds

About (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile

(1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile (PubChem CID 10679141) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile.

Molecular Properties

Compound Name(1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile
PubChem CID10679141
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile
SMILESN#C[C@@H]1C=C[C@H]2C(=O)[C@@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C12H13NO/c13-6-7-4-5-10-8-2-1-3-9(8)11(7)12(10)14/h4-5,7-11H,1-3H2/t7-,8-,9+,10+,11-/m0/s1
InChIKeyCXZABWLVZLEWDS-DAWVFNFOSA-N
XLogP1.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
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 (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile?
The IUPAC name of (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile (CID 10679141) is (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile.
What is the SMILES notation for (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile?
The canonical SMILES for (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile is N#C[C@@H]1C=C[C@H]2C(=O)[C@@H]1[C@@H]1CCC[C@@H]12.
What is the InChIKey of (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile?
The InChIKey is CXZABWLVZLEWDS-DAWVFNFOSA-N. The full InChI is InChI=1S/C12H13NO/c13-6-7-4-5-10-8-2-1-3-9(8)11(7)12(10)14/h4-5,7-11H,1-3H2/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile?
(1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile is sourced from PubChem (CID 10679141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).