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

C11H9BrN4O — CID 137226391

IUPAC3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccncc1Br
InChIInChI=1S/C11H9BrN4O/c12-10-7-13-5-3-9(10)11(17)16-15-6-8-2-1-4-14-8/h1-7,14H,(H,16,17)/b15-6+
InChIKeyNQBMLRSFUJCVAD-GIDUJCDVSA-N
MW293.12 g/mol
LogP1.94
Rot. Bonds3

About 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide

3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide (PubChem CID 137226391) has the molecular formula C11H9BrN4O and a molecular weight of 293.12 g/mol. Its IUPAC name is 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
PubChem CID137226391
Molecular FormulaC11H9BrN4O
Molecular Weight293.12 g/mol
Exact Mass292.00
IUPAC Name3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccncc1Br
InChIInChI=1S/C11H9BrN4O/c12-10-7-13-5-3-9(10)11(17)16-15-6-8-2-1-4-14-8/h1-7,14H,(H,16,17)/b15-6+
InChIKeyNQBMLRSFUJCVAD-GIDUJCDVSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 135444093
2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 904379
2-fluoro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136713264
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135521573
3-bromo-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135403168
6-methyl-N-(1H-pyrrol-2-ylmethylideneamino)pyridine-3-carboxamide
CID 935068
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
3-hydroxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135645943
N-(1H-pyrrol-2-ylmethylideneamino)cyclopropanecarboxamide
CID 4548448
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The IUPAC name of 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide (CID 137226391) is 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1ccc[nH]1)c1ccncc1Br.
What is the InChIKey of 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The InChIKey is NQBMLRSFUJCVAD-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H9BrN4O/c12-10-7-13-5-3-9(10)11(17)16-15-6-8-2-1-4-14-8/h1-7,14H,(H,16,17)/b15-6+.
What are the key properties of 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
3-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 3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 137226391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).