N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide

C13H14BrN3O2 — CID 114609182

IUPACN-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
SMILESCOCCn1cccc1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C13H14BrN3O2/c1-19-9-8-17-7-3-4-10(17)13(18)16-12-6-2-5-11(14)15-12/h2-7H,8-9H2,1H3,(H,15,16,18)
InChIKeyTYFYOJUMUFLUBK-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.54
Rot. Bonds5

About N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide

N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide (PubChem CID 114609182) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
PubChem CID114609182
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC NameN-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
SMILESCOCCn1cccc1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C13H14BrN3O2/c1-19-9-8-17-7-3-4-10(17)13(18)16-12-6-2-5-11(14)15-12/h2-7H,8-9H2,1H3,(H,15,16,18)
InChIKeyTYFYOJUMUFLUBK-UHFFFAOYSA-N
XLogP2.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide (CID 114609182) is N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide is COCCn1cccc1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide?
The InChIKey is TYFYOJUMUFLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-19-9-8-17-7-3-4-10(17)13(18)16-12-6-2-5-11(14)15-12/h2-7H,8-9H2,1H3,(H,15,16,18).
What are the key properties of N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide?
N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide has a molecular weight of 324.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114609182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).