methyl 3-anilino-3-oxopropanoate

C10H11NO3 — CID 564817

IUPACmethyl 3-anilino-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/C10H11NO3/c1-14-10(13)7-9(12)11-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKeyLUOGXXYHNOUSGK-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.19
Rot. Bonds3

About methyl 3-anilino-3-oxopropanoate

methyl 3-anilino-3-oxopropanoate (PubChem CID 564817) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl 3-anilino-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-anilino-3-oxopropanoate
PubChem CID564817
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl 3-anilino-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/C10H11NO3/c1-14-10(13)7-9(12)11-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKeyLUOGXXYHNOUSGK-UHFFFAOYSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.19
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-anilino-3-oxopropanoate?
The IUPAC name of methyl 3-anilino-3-oxopropanoate (CID 564817) is methyl 3-anilino-3-oxopropanoate.
What is the SMILES notation for methyl 3-anilino-3-oxopropanoate?
The canonical SMILES for methyl 3-anilino-3-oxopropanoate is COC(=O)CC(=O)Nc1ccccc1.
What is the InChIKey of methyl 3-anilino-3-oxopropanoate?
The InChIKey is LUOGXXYHNOUSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-14-10(13)7-9(12)11-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12).
What are the key properties of methyl 3-anilino-3-oxopropanoate?
methyl 3-anilino-3-oxopropanoate has a molecular weight of 193.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-3-oxopropanoate is sourced from PubChem (CID 564817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).