3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile

C20H12N4O3 — CID 169330096

IUPAC3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H12N4O3/c21-10-11-4-3-5-12(8-11)13-6-1-2-7-15(13)24-16(25)9-14-17(18(24)22)20(27)23-19(14)26/h1-9H,22H2,(H,23,26,27)
InChIKeyCCUXKXMMXSMQLE-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.84
Rot. Bonds2

About 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile

3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile (PubChem CID 169330096) has the molecular formula C20H12N4O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile
PubChem CID169330096
Molecular FormulaC20H12N4O3
Molecular Weight356.34 g/mol
Exact Mass356.09
IUPAC Name3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H12N4O3/c21-10-11-4-3-5-12(8-11)13-6-1-2-7-15(13)24-16(25)9-14-17(18(24)22)20(27)23-19(14)26/h1-9H,22H2,(H,23,26,27)
InChIKeyCCUXKXMMXSMQLE-UHFFFAOYSA-N
XLogP1.84
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
CID 169326937
4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327920
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(2,2,2-trifluoroacetyl)benzonitrile
CID 169329273
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
CID 169330386
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328481

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile (CID 169330096) is 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile?
The InChIKey is CCUXKXMMXSMQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3/c21-10-11-4-3-5-12(8-11)13-6-1-2-7-15(13)24-16(25)9-14-17(18(24)22)20(27)23-19(14)26/h1-9H,22H2,(H,23,26,27).
What are the key properties of 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile?
3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile has a molecular weight of 356.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 169330096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).