1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one

C10H17NO — CID 45088946

IUPAC1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C=CCC1
InChIInChI=1S/C10H17NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h5,7H,4,6,8H2,1-3H3
InChIKeyCGQJVHAOGGGBQL-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.17
Rot. Bonds2

About 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one

1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one (PubChem CID 45088946) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
PubChem CID45088946
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C=CCC1
InChIInChI=1S/C10H17NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h5,7H,4,6,8H2,1-3H3
InChIKeyCGQJVHAOGGGBQL-UHFFFAOYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-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-dimethylbutan-1-one?
The IUPAC name of 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one (CID 45088946) is 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1C=CCC1.
What is the InChIKey of 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one?
The InChIKey is CGQJVHAOGGGBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h5,7H,4,6,8H2,1-3H3.
What are the key properties of 1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one?
1-(2,3-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one has a molecular weight of 167.25 g/mol, XLogP of 2.17, 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-dimethylbutan-1-one is sourced from PubChem (CID 45088946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).