1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one

C10H15NO — CID 139215921

IUPAC1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1C=CCC1
InChIInChI=1S/C10H15NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h4-5,7H,1,6,8H2,2-3H3
InChIKeyWVJVSGIVJZCQGV-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.94
Rot. Bonds2

About 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one

1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one (PubChem CID 139215921) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one
PubChem CID139215921
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1C=CCC1
InChIInChI=1S/C10H15NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h4-5,7H,1,6,8H2,2-3H3
InChIKeyWVJVSGIVJZCQGV-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one?
The IUPAC name of 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one (CID 139215921) is 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one?
The canonical SMILES for 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one is C=CC(C)(C)C(=O)N1C=CCC1.
What is the InChIKey of 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one?
The InChIKey is WVJVSGIVJZCQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h4-5,7H,1,6,8H2,2-3H3.
What are the key properties of 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one?
1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbut-3-en-1-one is sourced from PubChem (CID 139215921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).