3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile

C24H14N4O4 — CID 167351152

IUPAC3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(C2=C3C(=O)N(C(C)=O)C(c4cccc(C#N)c4)=C3C(=O)N2C(C)=O)c1
InChIInChI=1S/C24H14N4O4/c1-13(29)27-21(16-7-4-6-15(10-16)12-25)19-20(24(27)32)22(28(14(2)30)23(19)31)17-8-5-9-18(11-17)26-3/h4-11H,1-2H3
InChIKeyVCPRXNXLYGXUTM-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.01
Rot. Bonds2

About 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile

3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile (PubChem CID 167351152) has the molecular formula C24H14N4O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
PubChem CID167351152
Molecular FormulaC24H14N4O4
Molecular Weight422.40 g/mol
Exact Mass422.10
IUPAC Name3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(C2=C3C(=O)N(C(C)=O)C(c4cccc(C#N)c4)=C3C(=O)N2C(C)=O)c1
InChIInChI=1S/C24H14N4O4/c1-13(29)27-21(16-7-4-6-15(10-16)12-25)19-20(24(27)32)22(28(14(2)30)23(19)31)17-8-5-9-18(11-17)26-3/h4-11H,1-2H3
InChIKeyVCPRXNXLYGXUTM-UHFFFAOYSA-N
XLogP3.01
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethane;3-isocyanobenzonitrile
CID 91199216
bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 160802708
1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
CID 58283045
3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 140878302
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 135550538
3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
CID 59342319
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
3-[4-(3-cyanophenyl)-6-(3-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-cyanophenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;3-[4-(3-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 159052021
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
The IUPAC name of 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile (CID 167351152) is 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
The canonical SMILES for 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile is [C-]#[N+]c1cccc(C2=C3C(=O)N(C(C)=O)C(c4cccc(C#N)c4)=C3C(=O)N2C(C)=O)c1.
What is the InChIKey of 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
The InChIKey is VCPRXNXLYGXUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O4/c1-13(29)27-21(16-7-4-6-15(10-16)12-25)19-20(24(27)32)22(28(14(2)30)23(19)31)17-8-5-9-18(11-17)26-3/h4-11H,1-2H3.
What are the key properties of 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile has a molecular weight of 422.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile is sourced from PubChem (CID 167351152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).