3-(1-methylpyrrol-3-yl)-3-oxopropanal

C8H9NO2 — CID 82467797

IUPAC3-(1-methylpyrrol-3-yl)-3-oxopropanal
SMILESCn1ccc(C(=O)CC=O)c1
InChIInChI=1S/C8H9NO2/c1-9-4-2-7(6-9)8(11)3-5-10/h2,4-6H,3H2,1H3
InChIKeyFWFPNEYIKNGPOW-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.80
Rot. Bonds3

About 3-(1-methylpyrrol-3-yl)-3-oxopropanal

3-(1-methylpyrrol-3-yl)-3-oxopropanal (PubChem CID 82467797) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-(1-methylpyrrol-3-yl)-3-oxopropanal.

Molecular Properties

Compound Name3-(1-methylpyrrol-3-yl)-3-oxopropanal
PubChem CID82467797
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-(1-methylpyrrol-3-yl)-3-oxopropanal
SMILESCn1ccc(C(=O)CC=O)c1
InChIInChI=1S/C8H9NO2/c1-9-4-2-7(6-9)8(11)3-5-10/h2,4-6H,3H2,1H3
InChIKeyFWFPNEYIKNGPOW-UHFFFAOYSA-N
XLogP0.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone
CID 61023628
4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid
CID 82280838
1-methyl-N-(2-oxoethyl)pyrrole-3-carboxamide
CID 154668563
2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone
CID 76938136
2-(2-methylbutylsulfanyl)-1-(1-methylpyrrol-3-yl)ethanone
CID 103749727
1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone
CID 43218718
1-(1-methylpyrrol-3-yl)-2-morpholin-4-ylethanone
CID 43227706
2-(3,4-dimethylpyrrolidin-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 79187889
2-[methyl(propyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 43795621
2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone
CID 43413768
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one
CID 62053398
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-3-yl)-3-oxopropanal?
The IUPAC name of 3-(1-methylpyrrol-3-yl)-3-oxopropanal (CID 82467797) is 3-(1-methylpyrrol-3-yl)-3-oxopropanal.
What is the SMILES notation for 3-(1-methylpyrrol-3-yl)-3-oxopropanal?
The canonical SMILES for 3-(1-methylpyrrol-3-yl)-3-oxopropanal is Cn1ccc(C(=O)CC=O)c1.
What is the InChIKey of 3-(1-methylpyrrol-3-yl)-3-oxopropanal?
The InChIKey is FWFPNEYIKNGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-9-4-2-7(6-9)8(11)3-5-10/h2,4-6H,3H2,1H3.
What are the key properties of 3-(1-methylpyrrol-3-yl)-3-oxopropanal?
3-(1-methylpyrrol-3-yl)-3-oxopropanal has a molecular weight of 151.16 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-3-yl)-3-oxopropanal is sourced from PubChem (CID 82467797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).