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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Related Compounds

4-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 104848482
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]pyridazine-4-carbonitrile
CID 80510225
(2R)-N-(2-amino-5-cyanophenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide
CID 118591047
3-[(4-amino-1-methylpyrazol-3-yl)amino]-1-methylpyrrolidine-2,5-dione
CID 103078644
4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 113444213
4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 104712194
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-amino-3-[(1-ethylpiperidin-3-yl)amino]benzonitrile
CID 104711681
3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide
CID 112579182
3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
CID 78965676
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]pyrimidine-4-carbothioamide
CID 107547660

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).