3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile

C16H19N3O2 — CID 43637969

IUPAC3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile
SMILESCCC(CC)N1C(=O)CC(Nc2cccc(C#N)c2)C1=O
InChIInChI=1S/C16H19N3O2/c1-3-13(4-2)19-15(20)9-14(16(19)21)18-12-7-5-6-11(8-12)10-17/h5-8,13-14,18H,3-4,9H2,1-2H3
InChIKeyHDASACRYMOETAO-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.29
Rot. Bonds5

About 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile

3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 43637969) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID43637969
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile
SMILESCCC(CC)N1C(=O)CC(Nc2cccc(C#N)c2)C1=O
InChIInChI=1S/C16H19N3O2/c1-3-13(4-2)19-15(20)9-14(16(19)21)18-12-7-5-6-11(8-12)10-17/h5-8,13-14,18H,3-4,9H2,1-2H3
InChIKeyHDASACRYMOETAO-UHFFFAOYSA-N
XLogP2.29
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylanilino)-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43637995
1-butan-2-yl-3-(3-chloroanilino)pyrrolidine-2,5-dione
CID 43638142
3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636337
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile
CID 107804189
3-(1-cyclopropylpropylamino)benzonitrile
CID 64918582
1-propan-2-yl-3-[3-(trifluoromethyl)anilino]pyrrolidine-2,5-dione
CID 43636390
1-butan-2-yl-3-(pyridin-3-ylamino)pyrrolidine-2,5-dione
CID 43638129
3-(butan-2-ylamino)-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43637941
4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile
CID 107788732
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile
CID 82016968
3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107804197
3-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 104663697

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile (CID 43637969) is 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile is CCC(CC)N1C(=O)CC(Nc2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is HDASACRYMOETAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-13(4-2)19-15(20)9-14(16(19)21)18-12-7-5-6-11(8-12)10-17/h5-8,13-14,18H,3-4,9H2,1-2H3.
What are the key properties of 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile?
3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 43637969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).