ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate

C10H13NO3 — CID 10352629

IUPACethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccn1C
InChIInChI=1S/C10H13NO3/c1-3-14-10(13)7-9(12)8-5-4-6-11(8)2/h4-6H,3,7H2,1-2H3
InChIKeyVABCJCIFLKGBSR-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.16
Rot. Bonds4

About ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate

ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate (PubChem CID 10352629) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate
PubChem CID10352629
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccn1C
InChIInChI=1S/C10H13NO3/c1-3-14-10(13)7-9(12)8-5-4-6-11(8)2/h4-6H,3,7H2,1-2H3
InChIKeyVABCJCIFLKGBSR-UHFFFAOYSA-N
XLogP1.16
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate (CID 10352629) is ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cccn1C.
What is the InChIKey of ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate?
The InChIKey is VABCJCIFLKGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-14-10(13)7-9(12)8-5-4-6-11(8)2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate?
ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate has a molecular weight of 195.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylpyrrol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 10352629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).