1-(3-methyl-2H-pyrrol-5-yl)ethanone

C7H9NO — CID 58966269

IUPAC1-(3-methyl-2H-pyrrol-5-yl)ethanone
SMILESCC(=O)C1=NCC(C)=C1
InChIInChI=1S/C7H9NO/c1-5-3-7(6(2)9)8-4-5/h3H,4H2,1-2H3
InChIKeyZOUBOFPCJJFYHB-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.98
Rot. Bonds1

About 1-(3-methyl-2H-pyrrol-5-yl)ethanone

1-(3-methyl-2H-pyrrol-5-yl)ethanone (PubChem CID 58966269) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(3-methyl-2H-pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-2H-pyrrol-5-yl)ethanone
PubChem CID58966269
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(3-methyl-2H-pyrrol-5-yl)ethanone
SMILESCC(=O)C1=NCC(C)=C1
InChIInChI=1S/C7H9NO/c1-5-3-7(6(2)9)8-4-5/h3H,4H2,1-2H3
InChIKeyZOUBOFPCJJFYHB-UHFFFAOYSA-N
XLogP0.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2H-pyrrol-5-yl)ethanone?
The IUPAC name of 1-(3-methyl-2H-pyrrol-5-yl)ethanone (CID 58966269) is 1-(3-methyl-2H-pyrrol-5-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-2H-pyrrol-5-yl)ethanone?
The canonical SMILES for 1-(3-methyl-2H-pyrrol-5-yl)ethanone is CC(=O)C1=NCC(C)=C1.
What is the InChIKey of 1-(3-methyl-2H-pyrrol-5-yl)ethanone?
The InChIKey is ZOUBOFPCJJFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-3-7(6(2)9)8-4-5/h3H,4H2,1-2H3.
What are the key properties of 1-(3-methyl-2H-pyrrol-5-yl)ethanone?
1-(3-methyl-2H-pyrrol-5-yl)ethanone has a molecular weight of 123.15 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2H-pyrrol-5-yl)ethanone is sourced from PubChem (CID 58966269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).