3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile

C9H12N2O2 — CID 61238282

IUPAC3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
SMILESCC1CC(=O)N(C(C)CC#N)C1=O
InChIInChI=1S/C9H12N2O2/c1-6-5-8(12)11(9(6)13)7(2)3-4-10/h6-7H,3,5H2,1-2H3
InChIKeyHGQRPYATCWVAAJ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.68
Rot. Bonds2

About 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile

3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile (PubChem CID 61238282) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
PubChem CID61238282
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
SMILESCC1CC(=O)N(C(C)CC#N)C1=O
InChIInChI=1S/C9H12N2O2/c1-6-5-8(12)11(9(6)13)7(2)3-4-10/h6-7H,3,5H2,1-2H3
InChIKeyHGQRPYATCWVAAJ-UHFFFAOYSA-N
XLogP0.68
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile (CID 61238282) is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile is CC1CC(=O)N(C(C)CC#N)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
The InChIKey is HGQRPYATCWVAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6-5-8(12)11(9(6)13)7(2)3-4-10/h6-7H,3,5H2,1-2H3.
What are the key properties of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile has a molecular weight of 180.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 61238282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).