(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile

C21H5N7 — CID 172528070

IUPAC(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2nc3cc(C#N)c(C#N)cc3nc2-c2cccc([N+]#[C-])c21
InChIInChI=1S/C21H5N7/c1-25-14-5-3-4-13-18(14)19(17(10-24)26-2)21-20(13)27-15-6-11(8-22)12(9-23)7-16(15)28-21/h3-7H/b19-17+
InChIKeyYSMRCRARYWEIKF-HTXNQAPBSA-N
MW355.32 g/mol
LogP4.11
Rot. Bonds

About (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile

(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile (PubChem CID 172528070) has the molecular formula C21H5N7 and a molecular weight of 355.32 g/mol. Its IUPAC name is (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile.

Molecular Properties

Compound Name(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
PubChem CID172528070
Molecular FormulaC21H5N7
Molecular Weight355.32 g/mol
Exact Mass355.06
IUPAC Name(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2nc3cc(C#N)c(C#N)cc3nc2-c2cccc([N+]#[C-])c21
InChIInChI=1S/C21H5N7/c1-25-14-5-3-4-13-18(14)19(17(10-24)26-2)21-20(13)27-15-6-11(8-22)12(9-23)7-16(15)28-21/h3-7H/b19-17+
InChIKeyYSMRCRARYWEIKF-HTXNQAPBSA-N
XLogP4.11
TPSA105.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58012957
acenaphthyleno[1,2-b]quinoxaline-9,10-dicarbonitrile
CID 627610
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421
(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528137
2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile
CID 58274137
(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile
CID 140942918
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012966
9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 72539976
(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58013021
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
(17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
CID 172528133

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile?
The IUPAC name of (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile (CID 172528070) is (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile.
What is the SMILES notation for (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile?
The canonical SMILES for (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile is [C-]#[N+]/C(C#N)=C1/c2nc3cc(C#N)c(C#N)cc3nc2-c2cccc([N+]#[C-])c21.
What is the InChIKey of (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile?
The InChIKey is YSMRCRARYWEIKF-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H5N7/c1-25-14-5-3-4-13-18(14)19(17(10-24)26-2)21-20(13)27-15-6-11(8-22)12(9-23)7-16(15)28-21/h3-7H/b19-17+.
What are the key properties of (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile?
(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile has a molecular weight of 355.32 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile is sourced from PubChem (CID 172528070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).