2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide

C11H9BrN4O — CID 137226421

IUPAC2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccnc(Br)c1
InChIInChI=1S/C11H9BrN4O/c12-10-6-8(3-5-14-10)11(17)16-15-7-9-2-1-4-13-9/h1-7,13H,(H,16,17)/b15-7+
InChIKeyZHADADDLSAZFOD-VIZOYTHASA-N
MW293.12 g/mol
LogP1.94
Rot. Bonds3

About 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide

2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide (PubChem CID 137226421) has the molecular formula C11H9BrN4O and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
PubChem CID137226421
Molecular FormulaC11H9BrN4O
Molecular Weight293.12 g/mol
Exact Mass292.00
IUPAC Name2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccnc(Br)c1
InChIInChI=1S/C11H9BrN4O/c12-10-6-8(3-5-14-10)11(17)16-15-7-9-2-1-4-13-9/h1-7,13H,(H,16,17)/b15-7+
InChIKeyZHADADDLSAZFOD-VIZOYTHASA-N
XLogP1.94
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide (CID 137226421) is 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1ccc[nH]1)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The InChIKey is ZHADADDLSAZFOD-VIZOYTHASA-N. The full InChI is InChI=1S/C11H9BrN4O/c12-10-6-8(3-5-14-10)11(17)16-15-7-9-2-1-4-13-9/h1-7,13H,(H,16,17)/b15-7+.
What are the key properties of 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide has a molecular weight of 293.12 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 137226421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).