(5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile

C16H14N2O2 — CID 5371986

IUPAC(5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile
SMILESN#C/C1=C(\C#N)CCCC2=CC(=O)C(=CC2=O)CCC1
InChIInChI=1S/C16H14N2O2/c17-9-13-5-1-3-11-7-16(20)12(8-15(11)19)4-2-6-14(13)10-18/h7-8H,1-6H2/b14-13-
InChIKeyMRFCMVIEZZSEQK-YPKPFQOOSA-N
MW266.30 g/mol
LogP2.69
Rot. Bonds

About (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile

(5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile (PubChem CID 5371986) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile.

Molecular Properties

Compound Name(5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile
PubChem CID5371986
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile
SMILESN#C/C1=C(\C#N)CCCC2=CC(=O)C(=CC2=O)CCC1
InChIInChI=1S/C16H14N2O2/c17-9-13-5-1-3-11-7-16(20)12(8-15(11)19)4-2-6-14(13)10-18/h7-8H,1-6H2/b14-13-
InChIKeyMRFCMVIEZZSEQK-YPKPFQOOSA-N
XLogP2.69
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile with MolForge

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Related Compounds

7-Oxocycloheptene-1-carbonitrile
CID 10844428
(1Z)-8-oxocyclooctene-1-carbonitrile
CID 60166697
3-Oxo-2-prop-2-enylcyclohexene-1-carbonitrile
CID 164669212
6-(4-Tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanenitrile
CID 178339382
3-(6-Oxocyclohexen-1-yl)propanenitrile
CID 11789365
(E)-5-(6-oxocyclohexen-1-yl)pent-2-enenitrile
CID 131239494
5-Butyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
CID 19079894
4-Butyl-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
CID 19079938
7-(5-Oxocyclopenten-1-yl)heptanenitrile
CID 21566137
4-Octadec-17-enyl-6-oxocyclohexa-1,3-diene-1-carbonitrile
CID 69644764
3,6-Dioxocyclohexene-1,2-dicarbonitrile
CID 70158179
(5E,8E)-13-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)trideca-5,8-dienenitrile
CID 73388857

Frequently Asked Questions

What is the IUPAC name of (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile?
The IUPAC name of (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile (CID 5371986) is (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile.
What is the SMILES notation for (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile?
The canonical SMILES for (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile is N#C/C1=C(\C#N)CCCC2=CC(=O)C(=CC2=O)CCC1.
What is the InChIKey of (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile?
The InChIKey is MRFCMVIEZZSEQK-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-9-13-5-1-3-11-7-16(20)12(8-15(11)19)4-2-6-14(13)10-18/h7-8H,1-6H2/b14-13-.
What are the key properties of (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile?
(5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile has a molecular weight of 266.30 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 (5Z)-12,14-dioxobicyclo[8.2.2]tetradeca-1(13),5,10-triene-5,6-dicarbonitrile is sourced from PubChem (CID 5371986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).