4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile

C11H17N3O2 — CID 63029343

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1C(=O)CCC1=O
InChIInChI=1S/C11H17N3O2/c1-8(2)13-9(7-12)5-6-14-10(15)3-4-11(14)16/h8-9,13H,3-6H2,1-2H3
InChIKeyBJDVRIGUTVQQRI-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.42
Rot. Bonds5

About 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile

4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63029343) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile
PubChem CID63029343
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1C(=O)CCC1=O
InChIInChI=1S/C11H17N3O2/c1-8(2)13-9(7-12)5-6-14-10(15)3-4-11(14)16/h8-9,13H,3-6H2,1-2H3
InChIKeyBJDVRIGUTVQQRI-UHFFFAOYSA-N
XLogP0.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile (CID 63029343) is 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCN1C(=O)CCC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is BJDVRIGUTVQQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8(2)13-9(7-12)5-6-14-10(15)3-4-11(14)16/h8-9,13H,3-6H2,1-2H3.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile?
4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 223.28 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63029343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).