4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide

C9H8BrCl2N3O2 — CID 69014036

IUPAC4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide
SMILESNC(=O)c1nc(C(N)=O)c(CCl)c(Br)c1CCl
InChIInChI=1S/C9H8BrCl2N3O2/c10-5-3(1-11)6(8(13)16)15-7(9(14)17)4(5)2-12/h1-2H2,(H2,13,16)(H2,14,17)
InChIKeyDYZOZFKLKUKBNC-UHFFFAOYSA-N
MW340.99 g/mol
LogP1.52
Rot. Bonds4

About 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide

4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide (PubChem CID 69014036) has the molecular formula C9H8BrCl2N3O2 and a molecular weight of 340.99 g/mol. Its IUPAC name is 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide
PubChem CID69014036
Molecular FormulaC9H8BrCl2N3O2
Molecular Weight340.99 g/mol
Exact Mass338.92
IUPAC Name4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide
SMILESNC(=O)c1nc(C(N)=O)c(CCl)c(Br)c1CCl
InChIInChI=1S/C9H8BrCl2N3O2/c10-5-3(1-11)6(8(13)16)15-7(9(14)17)4(5)2-12/h1-2H2,(H2,13,16)(H2,14,17)
InChIKeyDYZOZFKLKUKBNC-UHFFFAOYSA-N
XLogP1.52
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.99
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide?
The IUPAC name of 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide (CID 69014036) is 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide.
What is the SMILES notation for 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide?
The canonical SMILES for 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide is NC(=O)c1nc(C(N)=O)c(CCl)c(Br)c1CCl.
What is the InChIKey of 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide?
The InChIKey is DYZOZFKLKUKBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2N3O2/c10-5-3(1-11)6(8(13)16)15-7(9(14)17)4(5)2-12/h1-2H2,(H2,13,16)(H2,14,17).
What are the key properties of 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide?
4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide has a molecular weight of 340.99 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-bis(chloromethyl)pyridine-2,6-dicarboxamide is sourced from PubChem (CID 69014036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).