methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate

C15H14N2O4 — CID 3248930

IUPACmethyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2cccn2C)cc1
InChIInChI=1S/C15H14N2O4/c1-17-9-3-4-12(17)13(18)14(19)16-11-7-5-10(6-8-11)15(20)21-2/h3-9H,1-2H3,(H,16,19)
InChIKeyUOMHXJATZSSWTG-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.63
Rot. Bonds4

About methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate

methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate (PubChem CID 3248930) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate
PubChem CID3248930
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2cccn2C)cc1
InChIInChI=1S/C15H14N2O4/c1-17-9-3-4-12(17)13(18)14(19)16-11-7-5-10(6-8-11)15(20)21-2/h3-9H,1-2H3,(H,16,19)
InChIKeyUOMHXJATZSSWTG-UHFFFAOYSA-N
XLogP1.63
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate (CID 3248930) is methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)c2cccn2C)cc1.
What is the InChIKey of methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate?
The InChIKey is UOMHXJATZSSWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-17-9-3-4-12(17)13(18)14(19)16-11-7-5-10(6-8-11)15(20)21-2/h3-9H,1-2H3,(H,16,19).
What are the key properties of methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate has a molecular weight of 286.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 3248930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).