5-tert-butyl-2,4-dihydropyrrol-3-one

C8H13NO — CID 118593068

IUPAC5-tert-butyl-2,4-dihydropyrrol-3-one
SMILESCC(C)(C)C1=NCC(=O)C1
InChIInChI=1S/C8H13NO/c1-8(2,3)7-4-6(10)5-9-7/h4-5H2,1-3H3
InChIKeyQIZQYIZCVDVMLF-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.45
Rot. Bonds

About 5-tert-butyl-2,4-dihydropyrrol-3-one

5-tert-butyl-2,4-dihydropyrrol-3-one (PubChem CID 118593068) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 5-tert-butyl-2,4-dihydropyrrol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2,4-dihydropyrrol-3-one
PubChem CID118593068
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name5-tert-butyl-2,4-dihydropyrrol-3-one
SMILESCC(C)(C)C1=NCC(=O)C1
InChIInChI=1S/C8H13NO/c1-8(2,3)7-4-6(10)5-9-7/h4-5H2,1-3H3
InChIKeyQIZQYIZCVDVMLF-UHFFFAOYSA-N
XLogP1.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,4-dihydropyrrol-3-one?
The IUPAC name of 5-tert-butyl-2,4-dihydropyrrol-3-one (CID 118593068) is 5-tert-butyl-2,4-dihydropyrrol-3-one.
What is the SMILES notation for 5-tert-butyl-2,4-dihydropyrrol-3-one?
The canonical SMILES for 5-tert-butyl-2,4-dihydropyrrol-3-one is CC(C)(C)C1=NCC(=O)C1.
What is the InChIKey of 5-tert-butyl-2,4-dihydropyrrol-3-one?
The InChIKey is QIZQYIZCVDVMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-8(2,3)7-4-6(10)5-9-7/h4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-2,4-dihydropyrrol-3-one?
5-tert-butyl-2,4-dihydropyrrol-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,4-dihydropyrrol-3-one is sourced from PubChem (CID 118593068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).