1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone

C12H21NO — CID 118346059

IUPAC1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)C)=C1C(C)C
InChIInChI=1S/C12H21NO/c1-8(2)11-6-7-13(10(5)14)12(11)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyGBRCXVDEYKEFSM-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.80
Rot. Bonds2

About 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone

1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone (PubChem CID 118346059) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone
PubChem CID118346059
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)C)=C1C(C)C
InChIInChI=1S/C12H21NO/c1-8(2)11-6-7-13(10(5)14)12(11)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyGBRCXVDEYKEFSM-UHFFFAOYSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone 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-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone?
The IUPAC name of 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone (CID 118346059) is 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone is CC(=O)N1CCC(C(C)C)=C1C(C)C.
What is the InChIKey of 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone?
The InChIKey is GBRCXVDEYKEFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8(2)11-6-7-13(10(5)14)12(11)9(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone?
1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-di(propan-2-yl)-2,3-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 118346059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).