methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate

C13H14N2O2 — CID 58326676

IUPACmethyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N)cc2)cn1C
InChIInChI=1S/C13H14N2O2/c1-15-8-10(7-12(15)13(16)17-2)9-3-5-11(14)6-4-9/h3-8H,14H2,1-2H3
InChIKeyNPUTUVDECBQMOJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.06
Rot. Bonds2

About methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate

methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate (PubChem CID 58326676) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate
PubChem CID58326676
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N)cc2)cn1C
InChIInChI=1S/C13H14N2O2/c1-15-8-10(7-12(15)13(16)17-2)9-3-5-11(14)6-4-9/h3-8H,14H2,1-2H3
InChIKeyNPUTUVDECBQMOJ-UHFFFAOYSA-N
XLogP2.06
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate (CID 58326676) is methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(N)cc2)cn1C.
What is the InChIKey of methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is NPUTUVDECBQMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-8-10(7-12(15)13(16)17-2)9-3-5-11(14)6-4-9/h3-8H,14H2,1-2H3.
What are the key properties of methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate?
methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 58326676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).