7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile

C16H4N6O2 — CID 59018892

IUPAC7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])[n+](=O)c1cc(C#N)c(C#N)cc1n2[O-]
InChIInChI=1S/C16H4N6O2/c1-19-11-5-15-16(6-12(11)20-2)22(24)14-4-10(8-18)9(7-17)3-13(14)21(15)23/h3-6H
InChIKeyHCNCMQXXZLBKGT-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.90
Rot. Bonds

About 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile

7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile (PubChem CID 59018892) has the molecular formula C16H4N6O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile.

Molecular Properties

Compound Name7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile
PubChem CID59018892
Molecular FormulaC16H4N6O2
Molecular Weight312.25 g/mol
Exact Mass312.04
IUPAC Name7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])[n+](=O)c1cc(C#N)c(C#N)cc1n2[O-]
InChIInChI=1S/C16H4N6O2/c1-19-11-5-15-16(6-12(11)20-2)22(24)14-4-10(8-18)9(7-17)3-13(14)21(15)23/h3-6H
InChIKeyHCNCMQXXZLBKGT-UHFFFAOYSA-N
XLogP2.90
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile
CID 153279011
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
CID 11674682
3,4-di(carbazol-9-yl)-2,5-dideuterio-6-isocyanobenzonitrile
CID 170652154
2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile
CID 58400019
benzene-1,2,4,5-tetracarbonitrile
CID 12838
3-(4-chlorophenyl)-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 11660013
5-bromo-2-isocyanobenzonitrile
CID 84674771
2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile
CID 170528730
16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile
CID 58988996
6-(20,26-diisocyano-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaen-6-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171411060
6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile
CID 12008093

Frequently Asked Questions

What is the IUPAC name of 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile?
The IUPAC name of 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile (CID 59018892) is 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile.
What is the SMILES notation for 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile?
The canonical SMILES for 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])[n+](=O)c1cc(C#N)c(C#N)cc1n2[O-].
What is the InChIKey of 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile?
The InChIKey is HCNCMQXXZLBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4N6O2/c1-19-11-5-15-16(6-12(11)20-2)22(24)14-4-10(8-18)9(7-17)3-13(14)21(15)23/h3-6H.
What are the key properties of 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile?
7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile has a molecular weight of 312.25 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile is sourced from PubChem (CID 59018892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).