(2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile

C11H4N4O3 — CID 122592259

IUPAC(2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile
SMILES[H]/N=C/C(C#N)=c1/c(=O)c(=O)/c(=C(C#N)\C=N\[H])c1=O
InChIInChI=1S/C11H4N4O3/c12-1-5(2-13)7-9(16)8(6(3-14)4-15)11(18)10(7)17/h1,3,12,14H/b7-5-,8-6+,12-1+,14-3+
InChIKeyBEWXQBZVKOPUQM-UIMABSBGSA-N
MW240.18 g/mol
LogP-2.71
Rot. Bonds2

About (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile

(2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile (PubChem CID 122592259) has the molecular formula C11H4N4O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile.

Molecular Properties

Compound Name(2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile
PubChem CID122592259
Molecular FormulaC11H4N4O3
Molecular Weight240.18 g/mol
Exact Mass240.03
IUPAC Name(2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile
SMILES[H]/N=C/C(C#N)=c1/c(=O)c(=O)/c(=C(C#N)\C=N\[H])c1=O
InChIInChI=1S/C11H4N4O3/c12-1-5(2-13)7-9(16)8(6(3-14)4-15)11(18)10(7)17/h1,3,12,14H/b7-5-,8-6+,12-1+,14-3+
InChIKeyBEWXQBZVKOPUQM-UIMABSBGSA-N
XLogP-2.71
TPSA146.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-2.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-(1-cyano-2-iminoethylidene)-3-sulfanylidenecyclopropylidene]propanedinitrile
CID 122592247
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
7-imino-6-oxoheptanenitrile
CID 57035473
3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile
CID 160626722
8-imino-7-oxooctanenitrile
CID 57189440
2-iminoacetic acid;methane
CID 174572824
2-iminoacetic acid;hydrobromide
CID 175483406
N-[(Z)-1,2-dicyano-2-methanimidamidoethenyl]methanimidamide
CID 176528061
(2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile
CID 122485902
(E)-3-amino-2-methanimidoyl-3-(1-methylcyclopropyl)prop-2-enenitrile;ethane
CID 176961982
(2E)-2-[(6E)-6-(4,5-diethyl-3-methyl-1,3-thiazol-2-ylidene)anthracen-2-ylidene]-3-iminopropanenitrile
CID 122486085
2-cyanobut-2-enimidamide
CID 123857678

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile?
The IUPAC name of (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile (CID 122592259) is (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile.
What is the SMILES notation for (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile?
The canonical SMILES for (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile is [H]/N=C/C(C#N)=c1/c(=O)c(=O)/c(=C(C#N)\C=N\[H])c1=O.
What is the InChIKey of (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile?
The InChIKey is BEWXQBZVKOPUQM-UIMABSBGSA-N. The full InChI is InChI=1S/C11H4N4O3/c12-1-5(2-13)7-9(16)8(6(3-14)4-15)11(18)10(7)17/h1,3,12,14H/b7-5-,8-6+,12-1+,14-3+.
What are the key properties of (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile?
(2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile has a molecular weight of 240.18 g/mol, XLogP of -2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3Z)-3-(1-cyano-2-iminoethylidene)-2,4,5-trioxocyclopentylidene]-3-iminopropanenitrile is sourced from PubChem (CID 122592259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).