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

C12H11N3O2 — CID 78965676

IUPAC3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
SMILESCC1CC(=O)N(c2ccc(C#N)cc2N)C1=O
InChIInChI=1S/C12H11N3O2/c1-7-4-11(16)15(12(7)17)10-3-2-8(6-13)5-9(10)14/h2-3,5,7H,4,14H2,1H3
InChIKeyOUBVZWFVIPDFEF-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.04
Rot. Bonds1

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

3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile (PubChem CID 78965676) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
PubChem CID78965676
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
SMILESCC1CC(=O)N(c2ccc(C#N)cc2N)C1=O
InChIInChI=1S/C12H11N3O2/c1-7-4-11(16)15(12(7)17)10-3-2-8(6-13)5-9(10)14/h2-3,5,7H,4,14H2,1H3
InChIKeyOUBVZWFVIPDFEF-UHFFFAOYSA-N
XLogP1.04
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
CID 55139505
1-(2-amino-5-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 63257947
1-(3-amino-2-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037932
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941
3-amino-4-(2-oxoazepan-1-yl)benzonitrile
CID 78967639
3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
CID 30031874
1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione
CID 70669514
3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
CID 79687962
1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione
CID 54905545
3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
CID 54985970
1-[4-(aminomethyl)-2-methoxyphenyl]-3-methylpyrrolidine-2,5-dione
CID 113460325

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile (CID 78965676) is 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile is CC1CC(=O)N(c2ccc(C#N)cc2N)C1=O.
What is the InChIKey of 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
The InChIKey is OUBVZWFVIPDFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7-4-11(16)15(12(7)17)10-3-2-8(6-13)5-9(10)14/h2-3,5,7H,4,14H2,1H3.
What are the key properties of 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile has a molecular weight of 229.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 78965676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).