2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate

C14H14N2O4 — CID 852479

IUPAC2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)Oc2ccc(N)cc2)[nH]1
InChIInChI=1S/C14H14N2O4/c1-2-19-13(17)11-7-8-12(16-11)14(18)20-10-5-3-9(15)4-6-10/h3-8,16H,2,15H2,1H3
InChIKeyKMFBJUNWFDXDSL-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.99
Rot. Bonds4

About 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate

2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate (PubChem CID 852479) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate
PubChem CID852479
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)Oc2ccc(N)cc2)[nH]1
InChIInChI=1S/C14H14N2O4/c1-2-19-13(17)11-7-8-12(16-11)14(18)20-10-5-3-9(15)4-6-10/h3-8,16H,2,15H2,1H3
InChIKeyKMFBJUNWFDXDSL-UHFFFAOYSA-N
XLogP1.99
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-aminobenzoate
CID 2337
butane;ethyl 4-aminobenzoate
CID 67389405
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate
CID 71502097
(4-aminophenyl) N-butylcarbamate
CID 126552960
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
CID 158295997
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate (CID 852479) is 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate is CCOC(=O)c1ccc(C(=O)Oc2ccc(N)cc2)[nH]1.
What is the InChIKey of 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate?
The InChIKey is KMFBJUNWFDXDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-19-13(17)11-7-8-12(16-11)14(18)20-10-5-3-9(15)4-6-10/h3-8,16H,2,15H2,1H3.
What are the key properties of 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate?
2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 852479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).