1,4,5-trimethyl-3H-pyrrol-2-one

C7H11NO — CID 23569791

IUPAC1,4,5-trimethyl-3H-pyrrol-2-one
SMILESCC1=C(C)N(C)C(=O)C1
InChIInChI=1S/C7H11NO/c1-5-4-7(9)8(3)6(5)2/h4H2,1-3H3
InChIKeyGFROOFPAUSKOTH-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.14
Rot. Bonds

About 1,4,5-trimethyl-3H-pyrrol-2-one

1,4,5-trimethyl-3H-pyrrol-2-one (PubChem CID 23569791) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1,4,5-trimethyl-3H-pyrrol-2-one.

Molecular Properties

Compound Name1,4,5-trimethyl-3H-pyrrol-2-one
PubChem CID23569791
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1,4,5-trimethyl-3H-pyrrol-2-one
SMILESCC1=C(C)N(C)C(=O)C1
InChIInChI=1S/C7H11NO/c1-5-4-7(9)8(3)6(5)2/h4H2,1-3H3
InChIKeyGFROOFPAUSKOTH-UHFFFAOYSA-N
XLogP1.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-3H-pyrrol-2-one?
The IUPAC name of 1,4,5-trimethyl-3H-pyrrol-2-one (CID 23569791) is 1,4,5-trimethyl-3H-pyrrol-2-one.
What is the SMILES notation for 1,4,5-trimethyl-3H-pyrrol-2-one?
The canonical SMILES for 1,4,5-trimethyl-3H-pyrrol-2-one is CC1=C(C)N(C)C(=O)C1.
What is the InChIKey of 1,4,5-trimethyl-3H-pyrrol-2-one?
The InChIKey is GFROOFPAUSKOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-5-4-7(9)8(3)6(5)2/h4H2,1-3H3.
What are the key properties of 1,4,5-trimethyl-3H-pyrrol-2-one?
1,4,5-trimethyl-3H-pyrrol-2-one has a molecular weight of 125.17 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-3H-pyrrol-2-one is sourced from PubChem (CID 23569791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).