3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide

C14H15ClN2O4 — CID 21142865

IUPAC3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)c([NH+]([O-])O)n1C
InChIInChI=1S/C14H15ClN2O4/c1-3-21-14(18)12-8-11(13(16(12)2)17(19)20)9-4-6-10(15)7-5-9/h4-8,17,19H,3H2,1-2H3
InChIKeyTYVQSLAPSGCDSE-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.93
Rot. Bonds4

About 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide

3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide (PubChem CID 21142865) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide
PubChem CID21142865
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)c([NH+]([O-])O)n1C
InChIInChI=1S/C14H15ClN2O4/c1-3-21-14(18)12-8-11(13(16(12)2)17(19)20)9-4-6-10(15)7-5-9/h4-8,17,19H,3H2,1-2H3
InChIKeyTYVQSLAPSGCDSE-UHFFFAOYSA-N
XLogP1.93
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide?
The IUPAC name of 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide (CID 21142865) is 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide?
The canonical SMILES for 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide is CCOC(=O)c1cc(-c2ccc(Cl)cc2)c([NH+]([O-])O)n1C.
What is the InChIKey of 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide?
The InChIKey is TYVQSLAPSGCDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-3-21-14(18)12-8-11(13(16(12)2)17(19)20)9-4-6-10(15)7-5-9/h4-8,17,19H,3H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide?
3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide has a molecular weight of 310.74 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-ethoxycarbonyl-N-hydroxy-1-methylpyrrol-2-amine oxide is sourced from PubChem (CID 21142865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).