1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone

C8H11NO — CID 97298650

IUPAC1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
SMILESCC(=O)C1=C(C)CN=C1C
InChIInChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4H2,1-3H3
InChIKeyJBERMZNBRZFHHT-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.37
Rot. Bonds1

About 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone

1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone (PubChem CID 97298650) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
PubChem CID97298650
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
SMILESCC(=O)C1=C(C)CN=C1C
InChIInChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4H2,1-3H3
InChIKeyJBERMZNBRZFHHT-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone?
The IUPAC name of 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone (CID 97298650) is 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone is CC(=O)C1=C(C)CN=C1C.
What is the InChIKey of 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone?
The InChIKey is JBERMZNBRZFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone?
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone has a molecular weight of 137.18 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone is sourced from PubChem (CID 97298650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).