3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione

C10H15NO2 — CID 77040324

IUPAC3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione
SMILESCC(=C1CC(=O)NC1=O)C(C)(C)C
InChIInChI=1S/C10H15NO2/c1-6(10(2,3)4)7-5-8(12)11-9(7)13/h5H2,1-4H3,(H,11,12,13)
InChIKeyPETDVUCYFGZBGX-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.40
Rot. Bonds

About 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione

3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione (PubChem CID 77040324) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione
PubChem CID77040324
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione
SMILESCC(=C1CC(=O)NC1=O)C(C)(C)C
InChIInChI=1S/C10H15NO2/c1-6(10(2,3)4)7-5-8(12)11-9(7)13/h5H2,1-4H3,(H,11,12,13)
InChIKeyPETDVUCYFGZBGX-UHFFFAOYSA-N
XLogP1.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione (CID 77040324) is 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione is CC(=C1CC(=O)NC1=O)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione?
The InChIKey is PETDVUCYFGZBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6(10(2,3)4)7-5-8(12)11-9(7)13/h5H2,1-4H3,(H,11,12,13).
What are the key properties of 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione?
3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione has a molecular weight of 181.23 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-ylidene)pyrrolidine-2,5-dione is sourced from PubChem (CID 77040324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).