2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

C13H13N3O — CID 135644275

IUPAC2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(Cc1ccccc1)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H13N3O/c17-13(9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-14-12/h1-8,10,14H,9H2,(H,16,17)/b15-10+
InChIKeyNMISWCHMZRGKQP-XNTDXEJSSA-N
MW227.27 g/mol
LogP1.71
Rot. Bonds4

About 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (PubChem CID 135644275) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
PubChem CID135644275
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(Cc1ccccc1)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H13N3O/c17-13(9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-14-12/h1-8,10,14H,9H2,(H,16,17)/b15-10+
InChIKeyNMISWCHMZRGKQP-XNTDXEJSSA-N
XLogP1.71
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (CID 135644275) is 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is O=C(Cc1ccccc1)N/N=C/c1ccc[nH]1.
What is the InChIKey of 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The InChIKey is NMISWCHMZRGKQP-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H13N3O/c17-13(9-11-5-2-1-3-6-11)16-15-10-12-7-4-8-14-12/h1-8,10,14H,9H2,(H,16,17)/b15-10+.
What are the key properties of 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide has a molecular weight of 227.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 135644275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).