4,4-dimethyl-3H-pyrrol-5-one

C6H9NO — CID 141265281

IUPAC4,4-dimethyl-3H-pyrrol-5-one
SMILESCC1(C)CC=NC1=O
InChIInChI=1S/C6H9NO/c1-6(2)3-4-7-5(6)8/h4H,3H2,1-2H3
InChIKeyQITSPWQOKWNCQD-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.01
Rot. Bonds

About 4,4-dimethyl-3H-pyrrol-5-one

4,4-dimethyl-3H-pyrrol-5-one (PubChem CID 141265281) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 4,4-dimethyl-3H-pyrrol-5-one.

Molecular Properties

Compound Name4,4-dimethyl-3H-pyrrol-5-one
PubChem CID141265281
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name4,4-dimethyl-3H-pyrrol-5-one
SMILESCC1(C)CC=NC1=O
InChIInChI=1S/C6H9NO/c1-6(2)3-4-7-5(6)8/h4H,3H2,1-2H3
InChIKeyQITSPWQOKWNCQD-UHFFFAOYSA-N
XLogP1.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3H-pyrrol-5-one?
The IUPAC name of 4,4-dimethyl-3H-pyrrol-5-one (CID 141265281) is 4,4-dimethyl-3H-pyrrol-5-one.
What is the SMILES notation for 4,4-dimethyl-3H-pyrrol-5-one?
The canonical SMILES for 4,4-dimethyl-3H-pyrrol-5-one is CC1(C)CC=NC1=O.
What is the InChIKey of 4,4-dimethyl-3H-pyrrol-5-one?
The InChIKey is QITSPWQOKWNCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(2)3-4-7-5(6)8/h4H,3H2,1-2H3.
What are the key properties of 4,4-dimethyl-3H-pyrrol-5-one?
4,4-dimethyl-3H-pyrrol-5-one has a molecular weight of 111.14 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3H-pyrrol-5-one is sourced from PubChem (CID 141265281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).