5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide

C8H5Br2N3O — CID 130626014

IUPAC5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide
SMILESN#CCNC(=O)c1cnc(Br)c(Br)c1
InChIInChI=1S/C8H5Br2N3O/c9-6-3-5(4-13-7(6)10)8(14)12-2-1-11/h3-4H,2H2,(H,12,14)
InChIKeyLSCMAOPDSHLZNN-UHFFFAOYSA-N
MW318.96 g/mol
LogP1.86
Rot. Bonds2

About 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide

5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide (PubChem CID 130626014) has the molecular formula C8H5Br2N3O and a molecular weight of 318.96 g/mol. Its IUPAC name is 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide
PubChem CID130626014
Molecular FormulaC8H5Br2N3O
Molecular Weight318.96 g/mol
Exact Mass316.88
IUPAC Name5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide
SMILESN#CCNC(=O)c1cnc(Br)c(Br)c1
InChIInChI=1S/C8H5Br2N3O/c9-6-3-5(4-13-7(6)10)8(14)12-2-1-11/h3-4H,2H2,(H,12,14)
InChIKeyLSCMAOPDSHLZNN-UHFFFAOYSA-N
XLogP1.86
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.96
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dibromo-N-but-2-ynylpyridine-3-carboxamide
CID 130665198
N-(2-amino-2-oxoethyl)-5,6-dibromopyridine-3-carboxamide
CID 131080965
5,6-dibromo-N-tert-butylpyridine-3-carboxamide
CID 130604799
N-(cyanomethyl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
CID 138042785
6-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 61248726
N-(cyanomethyl)-6-(methylamino)pyridine-3-carboxamide
CID 126986999
N-(2-aminoethyl)-5-bromo-6-chloropyridine-3-carboxamide
CID 130550689
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
5-bromo-6-chloro-N-prop-2-enylpyridine-3-carboxamide
CID 130550467
N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide
CID 130662590
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
N-(cyanomethyl)-2,3,5,6-tetramethylbenzamide
CID 82471529

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide?
The IUPAC name of 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide (CID 130626014) is 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide?
The canonical SMILES for 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide is N#CCNC(=O)c1cnc(Br)c(Br)c1.
What is the InChIKey of 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide?
The InChIKey is LSCMAOPDSHLZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N3O/c9-6-3-5(4-13-7(6)10)8(14)12-2-1-11/h3-4H,2H2,(H,12,14).
What are the key properties of 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide?
5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide has a molecular weight of 318.96 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-N-(cyanomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 130626014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).