1-(3-methyl-2H-pyrrol-5-yl)propan-1-one

C8H11NO — CID 158639459

IUPAC1-(3-methyl-2H-pyrrol-5-yl)propan-1-one
SMILESCCC(=O)C1=NCC(C)=C1
InChIInChI=1S/C8H11NO/c1-3-8(10)7-4-6(2)5-9-7/h4H,3,5H2,1-2H3
InChIKeyYFMZIDHQFMBWOB-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.37
Rot. Bonds2

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

1-(3-methyl-2H-pyrrol-5-yl)propan-1-one (PubChem CID 158639459) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methyl-2H-pyrrol-5-yl)propan-1-one
PubChem CID158639459
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(3-methyl-2H-pyrrol-5-yl)propan-1-one
SMILESCCC(=O)C1=NCC(C)=C1
InChIInChI=1S/C8H11NO/c1-3-8(10)7-4-6(2)5-9-7/h4H,3,5H2,1-2H3
InChIKeyYFMZIDHQFMBWOB-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

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2-methyl-1-(2H-pyrrol-5-yl)propan-1-one
CID 89368532
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one?
The IUPAC name of 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one (CID 158639459) is 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one.
What is the SMILES notation for 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one?
The canonical SMILES for 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one is CCC(=O)C1=NCC(C)=C1.
What is the InChIKey of 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one?
The InChIKey is YFMZIDHQFMBWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-8(10)7-4-6(2)5-9-7/h4H,3,5H2,1-2H3.
What are the key properties of 1-(3-methyl-2H-pyrrol-5-yl)propan-1-one?
1-(3-methyl-2H-pyrrol-5-yl)propan-1-one has a molecular weight of 137.18 g/mol, XLogP of 1.37, 2 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)propan-1-one is sourced from PubChem (CID 158639459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).