3,5,5-trimethyl-1H-pyrrol-2-one

C7H11NO — CID 12570221

IUPAC3,5,5-trimethyl-1H-pyrrol-2-one
SMILESCC1=CC(C)(C)NC1=O
InChIInChI=1S/C7H11NO/c1-5-4-7(2,3)8-6(5)9/h4H,1-3H3,(H,8,9)
InChIKeyICJWQYASVMBUHL-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.84
Rot. Bonds

About 3,5,5-trimethyl-1H-pyrrol-2-one

3,5,5-trimethyl-1H-pyrrol-2-one (PubChem CID 12570221) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3,5,5-trimethyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1H-pyrrol-2-one
PubChem CID12570221
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3,5,5-trimethyl-1H-pyrrol-2-one
SMILESCC1=CC(C)(C)NC1=O
InChIInChI=1S/C7H11NO/c1-5-4-7(2,3)8-6(5)9/h4H,1-3H3,(H,8,9)
InChIKeyICJWQYASVMBUHL-UHFFFAOYSA-N
XLogP0.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1H-pyrrol-2-one?
The IUPAC name of 3,5,5-trimethyl-1H-pyrrol-2-one (CID 12570221) is 3,5,5-trimethyl-1H-pyrrol-2-one.
What is the SMILES notation for 3,5,5-trimethyl-1H-pyrrol-2-one?
The canonical SMILES for 3,5,5-trimethyl-1H-pyrrol-2-one is CC1=CC(C)(C)NC1=O.
What is the InChIKey of 3,5,5-trimethyl-1H-pyrrol-2-one?
The InChIKey is ICJWQYASVMBUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-5-4-7(2,3)8-6(5)9/h4H,1-3H3,(H,8,9).
What are the key properties of 3,5,5-trimethyl-1H-pyrrol-2-one?
3,5,5-trimethyl-1H-pyrrol-2-one has a molecular weight of 125.17 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1H-pyrrol-2-one is sourced from PubChem (CID 12570221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).