methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate

C8H9NO3 — CID 22925136

IUPACmethyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C8H9NO3/c1-12-8(11)5-7(10)6-3-2-4-9-6/h2-4,9H,5H2,1H3
InChIKeyQIQBNDJDFSRZMC-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.76
Rot. Bonds3

About methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate

methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 22925136) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
PubChem CID22925136
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C8H9NO3/c1-12-8(11)5-7(10)6-3-2-4-9-6/h2-4,9H,5H2,1H3
InChIKeyQIQBNDJDFSRZMC-UHFFFAOYSA-N
XLogP0.76
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate (CID 22925136) is methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate is COC(=O)CC(=O)c1ccc[nH]1.
What is the InChIKey of methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is QIQBNDJDFSRZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-8(11)5-7(10)6-3-2-4-9-6/h2-4,9H,5H2,1H3.
What are the key properties of methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate?
methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 167.16 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 22925136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).