N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide

C15H12BrN3O — CID 103889818

IUPACN-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1cccc(Br)n1
InChIInChI=1S/C15H12BrN3O/c16-14-8-4-7-13(18-14)15(20)19(10-9-17)11-12-5-2-1-3-6-12/h1-8H,10-11H2
InChIKeyVOUNGPOEYSNGGG-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.01
Rot. Bonds4

About N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide

N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide (PubChem CID 103889818) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
PubChem CID103889818
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC NameN-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1cccc(Br)n1
InChIInChI=1S/C15H12BrN3O/c16-14-8-4-7-13(18-14)15(20)19(10-9-17)11-12-5-2-1-3-6-12/h1-8H,10-11H2
InChIKeyVOUNGPOEYSNGGG-UHFFFAOYSA-N
XLogP3.01
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
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

N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
CID 114559561
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
N-benzyl-6-bromo-N-cyclopropylpyridine-2-carboxamide
CID 103874221
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
CID 80973098
N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 62001035
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783040
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide?
The IUPAC name of N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide (CID 103889818) is N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide is N#CCN(Cc1ccccc1)C(=O)c1cccc(Br)n1.
What is the InChIKey of N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide?
The InChIKey is VOUNGPOEYSNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-14-8-4-7-13(18-14)15(20)19(10-9-17)11-12-5-2-1-3-6-12/h1-8H,10-11H2.
What are the key properties of N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide?
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide has a molecular weight of 330.19 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 103889818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).