2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

C13H11Cl2N3O2 — CID 135549936

IUPAC2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H11Cl2N3O2/c14-9-3-4-12(11(15)6-9)20-8-13(19)18-17-7-10-2-1-5-16-10/h1-7,16H,8H2,(H,18,19)/b17-7+
InChIKeyZMIAMADGCOUQBT-REZTVBANSA-N
MW312.16 g/mol
LogP2.85
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (PubChem CID 135549936) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
PubChem CID135549936
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H11Cl2N3O2/c14-9-3-4-12(11(15)6-9)20-8-13(19)18-17-7-10-2-1-5-16-10/h1-7,16H,8H2,(H,18,19)/b17-7+
InChIKeyZMIAMADGCOUQBT-REZTVBANSA-N
XLogP2.85
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (CID 135549936) is 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc[nH]1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The InChIKey is ZMIAMADGCOUQBT-REZTVBANSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c14-9-3-4-12(11(15)6-9)20-8-13(19)18-17-7-10-2-1-5-16-10/h1-7,16H,8H2,(H,18,19)/b17-7+.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide has a molecular weight of 312.16 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 135549936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).