11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile

C12H6N2O — CID 71346963

IUPAC11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)C1C=CC2O1
InChIInChI=1S/C12H6N2O/c13-5-7-3-9-10(4-8(7)6-14)12-2-1-11(9)15-12/h1-4,11-12H
InChIKeyTUHMAUQDMCUUND-UHFFFAOYSA-N
MW194.19 g/mol
LogP2.11
Rot. Bonds

About 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile

11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile (PubChem CID 71346963) has the molecular formula C12H6N2O and a molecular weight of 194.19 g/mol. Its IUPAC name is 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile.

Molecular Properties

Compound Name11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile
PubChem CID71346963
Molecular FormulaC12H6N2O
Molecular Weight194.19 g/mol
Exact Mass194.05
IUPAC Name11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)C1C=CC2O1
InChIInChI=1S/C12H6N2O/c13-5-7-3-9-10(4-8(7)6-14)12-2-1-11(9)15-12/h1-4,11-12H
InChIKeyTUHMAUQDMCUUND-UHFFFAOYSA-N
XLogP2.11
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-Methyl-1,4-dihydro-1,4-epoxynaphthalene
CID 13702219
1,1-Bis(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 24208003
1-(4-fluorophenyl)-1-prop-2-enyl-3H-2-benzofuran-5-carbonitrile
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CID 134853763
CID 134853763
CID 134969921
CID 134969921
4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile?
The IUPAC name of 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile (CID 71346963) is 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile.
What is the SMILES notation for 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile?
The canonical SMILES for 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile is N#Cc1cc2c(cc1C#N)C1C=CC2O1.
What is the InChIKey of 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile?
The InChIKey is TUHMAUQDMCUUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O/c13-5-7-3-9-10(4-8(7)6-14)12-2-1-11(9)15-12/h1-4,11-12H.
What are the key properties of 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile?
11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile has a molecular weight of 194.19 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-4,5-dicarbonitrile is sourced from PubChem (CID 71346963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).