N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide

C12H16BrN3O — CID 166772445

IUPACN-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide
SMILESCC1(C)CNC(C(=O)Nc2cccc(Br)n2)C1
InChIInChI=1S/C12H16BrN3O/c1-12(2)6-8(14-7-12)11(17)16-10-5-3-4-9(13)15-10/h3-5,8,14H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyMOUFERSRXHNLEL-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.17
Rot. Bonds2

About N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide

N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 166772445) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide
PubChem CID166772445
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC NameN-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide
SMILESCC1(C)CNC(C(=O)Nc2cccc(Br)n2)C1
InChIInChI=1S/C12H16BrN3O/c1-12(2)6-8(14-7-12)11(17)16-10-5-3-4-9(13)15-10/h3-5,8,14H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyMOUFERSRXHNLEL-UHFFFAOYSA-N
XLogP2.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-4,4-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide (CID 166772445) is N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide is CC1(C)CNC(C(=O)Nc2cccc(Br)n2)C1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide?
The InChIKey is MOUFERSRXHNLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-12(2)6-8(14-7-12)11(17)16-10-5-3-4-9(13)15-10/h3-5,8,14H,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide?
N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166772445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).