1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one

C12H21NO — CID 58874429

IUPAC1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one
SMILESCCN1CC(C(C)C)=C(C(C)C)C1=O
InChIInChI=1S/C12H21NO/c1-6-13-7-10(8(2)3)11(9(4)5)12(13)14/h8-9H,6-7H2,1-5H3
InChIKeyYXWVXZRXYBBLHF-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.46
Rot. Bonds3

About 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one

1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one (PubChem CID 58874429) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one
PubChem CID58874429
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one
SMILESCCN1CC(C(C)C)=C(C(C)C)C1=O
InChIInChI=1S/C12H21NO/c1-6-13-7-10(8(2)3)11(9(4)5)12(13)14/h8-9H,6-7H2,1-5H3
InChIKeyYXWVXZRXYBBLHF-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one (CID 58874429) is 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one is CCN1CC(C(C)C)=C(C(C)C)C1=O.
What is the InChIKey of 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one?
The InChIKey is YXWVXZRXYBBLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-13-7-10(8(2)3)11(9(4)5)12(13)14/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one?
1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one has a molecular weight of 195.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-di(propan-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 58874429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).