methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate

C12H12N2O3 — CID 83824021

IUPACmethyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(N)c2)C(=O)C1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)8-5-11(15)14(7-8)10-4-2-3-9(13)6-10/h2-4,6-7H,5,13H2,1H3
InChIKeyOURFZBAHUIJAFY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.06
Rot. Bonds2

About methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate

methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 83824021) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID83824021
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(N)c2)C(=O)C1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)8-5-11(15)14(7-8)10-4-2-3-9(13)6-10/h2-4,6-7H,5,13H2,1H3
InChIKeyOURFZBAHUIJAFY-UHFFFAOYSA-N
XLogP1.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate
CID 117223553
2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one
CID 135525970
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
methyl 2-(3-aminobenzoyl)pyridine-3-carboxylate
CID 66966592
methyl 7-amino-1H-indene-2-carboxylate
CID 160669454
methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one
CID 68644743
methoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 65365024
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate
CID 167430212
methyl 3-[[1-(3-aminophenyl)piperidine-4-carbonyl]amino]propanoate
CID 142170407

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate (CID 83824021) is methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=CN(c2cccc(N)c2)C(=O)C1.
What is the InChIKey of methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is OURFZBAHUIJAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-12(16)8-5-11(15)14(7-8)10-4-2-3-9(13)6-10/h2-4,6-7H,5,13H2,1H3.
What are the key properties of methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 83824021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).