3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid

C11H13NO3 — CID 155095867

IUPAC3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid
SMILESC/C=C\c1[nH]c(CC(=O)C(=O)O)cc1C
InChIInChI=1S/C11H13NO3/c1-3-4-9-7(2)5-8(12-9)6-10(13)11(14)15/h3-5,12H,6H2,1-2H3,(H,14,15)/b4-3-
InChIKeyYRXHUMODCATRFH-ARJAWSKDSA-N
MW207.23 g/mol
LogP1.55
Rot. Bonds4

About 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid

3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid (PubChem CID 155095867) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid
PubChem CID155095867
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid
SMILESC/C=C\c1[nH]c(CC(=O)C(=O)O)cc1C
InChIInChI=1S/C11H13NO3/c1-3-4-9-7(2)5-8(12-9)6-10(13)11(14)15/h3-5,12H,6H2,1-2H3,(H,14,15)/b4-3-
InChIKeyYRXHUMODCATRFH-ARJAWSKDSA-N
XLogP1.55
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid?
The IUPAC name of 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid (CID 155095867) is 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid?
The canonical SMILES for 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid is C/C=C\c1[nH]c(CC(=O)C(=O)O)cc1C.
What is the InChIKey of 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid?
The InChIKey is YRXHUMODCATRFH-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-4-9-7(2)5-8(12-9)6-10(13)11(14)15/h3-5,12H,6H2,1-2H3,(H,14,15)/b4-3-.
What are the key properties of 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid?
3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid is sourced from PubChem (CID 155095867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).