2-bromo-6-(cyanomethyl)pyridine-4-carboxamide

C8H6BrN3O — CID 53421267

IUPAC2-bromo-6-(cyanomethyl)pyridine-4-carboxamide
SMILESN#CCc1cc(C(N)=O)cc(Br)n1
InChIInChI=1S/C8H6BrN3O/c9-7-4-5(8(11)13)3-6(12-7)1-2-10/h3-4H,1H2,(H2,11,13)
InChIKeyULQNACVRPIVZAJ-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.01
Rot. Bonds2

About 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide

2-bromo-6-(cyanomethyl)pyridine-4-carboxamide (PubChem CID 53421267) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-6-(cyanomethyl)pyridine-4-carboxamide
PubChem CID53421267
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name2-bromo-6-(cyanomethyl)pyridine-4-carboxamide
SMILESN#CCc1cc(C(N)=O)cc(Br)n1
InChIInChI=1S/C8H6BrN3O/c9-7-4-5(8(11)13)3-6(12-7)1-2-10/h3-4H,1H2,(H2,11,13)
InChIKeyULQNACVRPIVZAJ-UHFFFAOYSA-N
XLogP1.01
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.01
H-Bond Donors ≤ 51
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 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide (CID 53421267) is 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide is N#CCc1cc(C(N)=O)cc(Br)n1.
What is the InChIKey of 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide?
The InChIKey is ULQNACVRPIVZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c9-7-4-5(8(11)13)3-6(12-7)1-2-10/h3-4H,1H2,(H2,11,13).
What are the key properties of 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide?
2-bromo-6-(cyanomethyl)pyridine-4-carboxamide has a molecular weight of 240.06 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(cyanomethyl)pyridine-4-carboxamide is sourced from PubChem (CID 53421267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).