5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile

C24H12N6O4 — CID 56608351

IUPAC5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile
SMILESN#Cc1cc(N)ccc1-n1c(=O)c2cc3c(=O)n(-c4ccc(N)cc4C#N)c(=O)c3cc2c1=O
InChIInChI=1S/C24H12N6O4/c25-9-11-5-13(27)1-3-19(11)29-21(31)15-7-17-18(8-16(15)22(29)32)24(34)30(23(17)33)20-4-2-14(28)6-12(20)10-26/h1-8H,27-28H2
InChIKeyHCGANWDXXRVDEJ-UHFFFAOYSA-N
MW448.40 g/mol
LogP0.80
Rot. Bonds2

About 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile

5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile (PubChem CID 56608351) has the molecular formula C24H12N6O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile
PubChem CID56608351
Molecular FormulaC24H12N6O4
Molecular Weight448.40 g/mol
Exact Mass448.09
IUPAC Name5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile
SMILESN#Cc1cc(N)ccc1-n1c(=O)c2cc3c(=O)n(-c4ccc(N)cc4C#N)c(=O)c3cc2c1=O
InChIInChI=1S/C24H12N6O4/c25-9-11-5-13(27)1-3-19(11)29-21(31)15-7-17-18(8-16(15)22(29)32)24(34)30(23(17)33)20-4-2-14(28)6-12(20)10-26/h1-8H,27-28H2
InChIKeyHCGANWDXXRVDEJ-UHFFFAOYSA-N
XLogP0.80
TPSA177.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile?
The IUPAC name of 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile (CID 56608351) is 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile is N#Cc1cc(N)ccc1-n1c(=O)c2cc3c(=O)n(-c4ccc(N)cc4C#N)c(=O)c3cc2c1=O.
What is the InChIKey of 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile?
The InChIKey is HCGANWDXXRVDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N6O4/c25-9-11-5-13(27)1-3-19(11)29-21(31)15-7-17-18(8-16(15)22(29)32)24(34)30(23(17)33)20-4-2-14(28)6-12(20)10-26/h1-8H,27-28H2.
What are the key properties of 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile?
5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile has a molecular weight of 448.40 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile is sourced from PubChem (CID 56608351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).