3-ethyl-4-methylpyrrol-2-one

C7H9NO — CID 20504639

IUPAC3-ethyl-4-methylpyrrol-2-one
SMILESCCC1=C(C)C=NC1=O
InChIInChI=1S/C7H9NO/c1-3-6-5(2)4-8-7(6)9/h4H,3H2,1-2H3
InChIKeyKXEDFWBHZTXVCS-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.32
Rot. Bonds1

About 3-ethyl-4-methylpyrrol-2-one

3-ethyl-4-methylpyrrol-2-one (PubChem CID 20504639) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-ethyl-4-methylpyrrol-2-one.

Molecular Properties

Compound Name3-ethyl-4-methylpyrrol-2-one
PubChem CID20504639
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-ethyl-4-methylpyrrol-2-one
SMILESCCC1=C(C)C=NC1=O
InChIInChI=1S/C7H9NO/c1-3-6-5(2)4-8-7(6)9/h4H,3H2,1-2H3
InChIKeyKXEDFWBHZTXVCS-UHFFFAOYSA-N
XLogP1.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methylpyrrol-2-one?
The IUPAC name of 3-ethyl-4-methylpyrrol-2-one (CID 20504639) is 3-ethyl-4-methylpyrrol-2-one.
What is the SMILES notation for 3-ethyl-4-methylpyrrol-2-one?
The canonical SMILES for 3-ethyl-4-methylpyrrol-2-one is CCC1=C(C)C=NC1=O.
What is the InChIKey of 3-ethyl-4-methylpyrrol-2-one?
The InChIKey is KXEDFWBHZTXVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-3-6-5(2)4-8-7(6)9/h4H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-methylpyrrol-2-one?
3-ethyl-4-methylpyrrol-2-one has a molecular weight of 123.15 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methylpyrrol-2-one is sourced from PubChem (CID 20504639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).