11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile

C17H18N2O2 — CID 58427858

IUPAC11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile
SMILESCC1(C)OC2C3C=CC(C4CC(C#N)=C(C#N)CC34)C2O1
InChIInChI=1S/C17H18N2O2/c1-17(2)20-15-11-3-4-12(16(15)21-17)14-6-10(8-19)9(7-18)5-13(11)14/h3-4,11-16H,5-6H2,1-2H3
InChIKeyPZKWZMQGRUKRHN-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.69
Rot. Bonds

About 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile

11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile (PubChem CID 58427858) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile.

Molecular Properties

Compound Name11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile
PubChem CID58427858
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile
SMILESCC1(C)OC2C3C=CC(C4CC(C#N)=C(C#N)CC34)C2O1
InChIInChI=1S/C17H18N2O2/c1-17(2)20-15-11-3-4-12(16(15)21-17)14-6-10(8-19)9(7-18)5-13(11)14/h3-4,11-16H,5-6H2,1-2H3
InChIKeyPZKWZMQGRUKRHN-UHFFFAOYSA-N
XLogP2.69
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile?
The IUPAC name of 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile (CID 58427858) is 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile.
What is the SMILES notation for 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile?
The canonical SMILES for 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile is CC1(C)OC2C3C=CC(C4CC(C#N)=C(C#N)CC34)C2O1.
What is the InChIKey of 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile?
The InChIKey is PZKWZMQGRUKRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-17(2)20-15-11-3-4-12(16(15)21-17)14-6-10(8-19)9(7-18)5-13(11)14/h3-4,11-16H,5-6H2,1-2H3.
What are the key properties of 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile?
11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-4,14-diene-4,5-dicarbonitrile is sourced from PubChem (CID 58427858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).