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

C12H12N2O2 — CID 117223553

IUPACmethyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]cc1-c1cccc(N)c1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)11-7-14-6-10(11)8-3-2-4-9(13)5-8/h2-7,14H,13H2,1H3
InChIKeySHQJVKYZLBIAES-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.05
Rot. Bonds2

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

methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 117223553) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate
PubChem CID117223553
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]cc1-c1cccc(N)c1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)11-7-14-6-10(11)8-3-2-4-9(13)5-8/h2-7,14H,13H2,1H3
InChIKeySHQJVKYZLBIAES-UHFFFAOYSA-N
XLogP2.05
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-aminophenyl)thiophene-3-carboxylate
CID 117223546
methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate
CID 171905843
methyl 4-oxo-5-phenyl-1H-pyridine-3-carboxylate
CID 10443789
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 5-(3-aminophenyl)-1-methylpyrrole-2-carboxylate
CID 117222705
methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
CID 170838821
methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 117222948
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
methyl 2-amino-3-(3-methylphenyl)benzoate
CID 171919919
methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 121268787
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate (CID 117223553) is methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]cc1-c1cccc(N)c1.
What is the InChIKey of methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is SHQJVKYZLBIAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12(15)11-7-14-6-10(11)8-3-2-4-9(13)5-8/h2-7,14H,13H2,1H3.
What are the key properties of methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate?
methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 117223553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).