4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile

C12H12N4O2 — CID 104712079

IUPAC4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
SMILESCN1C(=O)CC(Nc2cc(C#N)ccc2N)C1=O
InChIInChI=1S/C12H12N4O2/c1-16-11(17)5-10(12(16)18)15-9-4-7(6-13)2-3-8(9)14/h2-4,10,15H,5,14H2,1H3
InChIKeyHHFFHFJHEDVGBF-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.31
Rot. Bonds2

About 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile

4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile (PubChem CID 104712079) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
PubChem CID104712079
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
SMILESCN1C(=O)CC(Nc2cc(C#N)ccc2N)C1=O
InChIInChI=1S/C12H12N4O2/c1-16-11(17)5-10(12(16)18)15-9-4-7(6-13)2-3-8(9)14/h2-4,10,15H,5,14H2,1H3
InChIKeyHHFFHFJHEDVGBF-UHFFFAOYSA-N
XLogP0.31
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile (CID 104712079) is 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile is CN1C(=O)CC(Nc2cc(C#N)ccc2N)C1=O.
What is the InChIKey of 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is HHFFHFJHEDVGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-16-11(17)5-10(12(16)18)15-9-4-7(6-13)2-3-8(9)14/h2-4,10,15H,5,14H2,1H3.
What are the key properties of 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 244.25 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 104712079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).