(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile

C18H14N2O2 — CID 98478500

IUPAC(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile
SMILESN#C[C@@]12C(=O)[C@H]3[C@H](C(=O)[C@]1(C#N)[C@H]1C=C[C@H]2C1)[C@@H]1C=C[C@@H]3C1
InChIInChI=1S/C18H14N2O2/c19-7-17-11-3-4-12(6-11)18(17,8-20)16(22)14-10-2-1-9(5-10)13(14)15(17)21/h1-4,9-14H,5-6H2/t9-,10-,11+,12+,13-,14-,17-,18+/m1/s1
InChIKeyRUAFZEMUROLTPA-ZOCCQFJOSA-N
MW290.32 g/mol
LogP1.80
Rot. Bonds

About (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile

(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile (PubChem CID 98478500) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile
PubChem CID98478500
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile
SMILESN#C[C@@]12C(=O)[C@H]3[C@H](C(=O)[C@]1(C#N)[C@H]1C=C[C@H]2C1)[C@@H]1C=C[C@@H]3C1
InChIInChI=1S/C18H14N2O2/c19-7-17-11-3-4-12(6-11)18(17,8-20)16(22)14-10-2-1-9(5-10)13(14)15(17)21/h1-4,9-14H,5-6H2/t9-,10-,11+,12+,13-,14-,17-,18+/m1/s1
InChIKeyRUAFZEMUROLTPA-ZOCCQFJOSA-N
XLogP1.80
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile with MolForge

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Related Compounds

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CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
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(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829
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CID 98478068
2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile
CID 45100741
(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155929363
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile?
The IUPAC name of (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile (CID 98478500) is (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile.
What is the SMILES notation for (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile?
The canonical SMILES for (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile is N#C[C@@]12C(=O)[C@H]3[C@H](C(=O)[C@]1(C#N)[C@H]1C=C[C@H]2C1)[C@@H]1C=C[C@@H]3C1.
What is the InChIKey of (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile?
The InChIKey is RUAFZEMUROLTPA-ZOCCQFJOSA-N. The full InChI is InChI=1S/C18H14N2O2/c19-7-17-11-3-4-12(6-11)18(17,8-20)16(22)14-10-2-1-9(5-10)13(14)15(17)21/h1-4,9-14H,5-6H2/t9-,10-,11+,12+,13-,14-,17-,18+/m1/s1.
What are the key properties of (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile?
(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile has a molecular weight of 290.32 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile is sourced from PubChem (CID 98478500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).