4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid

C9H11NO3 — CID 82280838

IUPAC4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid
SMILESCn1ccc(C(=O)CCC(=O)O)c1
InChIInChI=1S/C9H11NO3/c1-10-5-4-7(6-10)8(11)2-3-9(12)13/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyQTIFPUVJLFKGQM-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.07
Rot. Bonds4

About 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid

4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid (PubChem CID 82280838) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid
PubChem CID82280838
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid
SMILESCn1ccc(C(=O)CCC(=O)O)c1
InChIInChI=1S/C9H11NO3/c1-10-5-4-7(6-10)8(11)2-3-9(12)13/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyQTIFPUVJLFKGQM-UHFFFAOYSA-N
XLogP1.07
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid (CID 82280838) is 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid is Cn1ccc(C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid?
The InChIKey is QTIFPUVJLFKGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-10-5-4-7(6-10)8(11)2-3-9(12)13/h4-6H,2-3H2,1H3,(H,12,13).
What are the key properties of 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid?
4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid has a molecular weight of 181.19 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82280838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).