2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide

C11H12BrN3O — CID 104694857

IUPAC2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide
SMILESCCC(CC#N)NC(=O)c1cccnc1Br
InChIInChI=1S/C11H12BrN3O/c1-2-8(5-6-13)15-11(16)9-4-3-7-14-10(9)12/h3-4,7-8H,2,5H2,1H3,(H,15,16)
InChIKeyZLIYKGUVXNDGHO-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.27
Rot. Bonds4

About 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide

2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide (PubChem CID 104694857) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide
PubChem CID104694857
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide
SMILESCCC(CC#N)NC(=O)c1cccnc1Br
InChIInChI=1S/C11H12BrN3O/c1-2-8(5-6-13)15-11(16)9-4-3-7-14-10(9)12/h3-4,7-8H,2,5H2,1H3,(H,15,16)
InChIKeyZLIYKGUVXNDGHO-UHFFFAOYSA-N
XLogP2.27
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.27
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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Related Compounds

2-bromo-N-pentan-3-ylpyridine-3-carboxamide
CID 103751829
2-bromo-N-(1-cyanopropyl)pyridine-3-carboxamide
CID 103755069
2-bromo-N-(1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103755507
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
2,3-dichloro-N-(1-cyanobutan-2-yl)benzamide
CID 55101832
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
2-bromo-N-[1-(dimethylamino)-4-methylpentan-2-yl]pyridine-3-carboxamide
CID 103752619
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
N-[(2R)-1-cyanobutan-2-yl]-6-hydroxynaphthalene-1-carboxamide
CID 125421842

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide (CID 104694857) is 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide is CCC(CC#N)NC(=O)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide?
The InChIKey is ZLIYKGUVXNDGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-2-8(5-6-13)15-11(16)9-4-3-7-14-10(9)12/h3-4,7-8H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide?
2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide has a molecular weight of 282.14 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 104694857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).