2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide

C15H12BrN3O — CID 103754344

IUPAC2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cccnc1Br
InChIInChI=1S/C15H12BrN3O/c1-19(10-12-6-4-11(9-17)5-7-12)15(20)13-3-2-8-18-14(13)16/h2-8H,10H2,1H3
InChIKeyTWPPTNLOTIHCRW-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.99
Rot. Bonds3

About 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide

2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide (PubChem CID 103754344) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide
PubChem CID103754344
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cccnc1Br
InChIInChI=1S/C15H12BrN3O/c1-19(10-12-6-4-11(9-17)5-7-12)15(20)13-3-2-8-18-14(13)16/h2-8H,10H2,1H3
InChIKeyTWPPTNLOTIHCRW-UHFFFAOYSA-N
XLogP2.99
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-bromo-N-methylpyridine-3-carboxamide
CID 103751706
2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide
CID 103853128
N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide
CID 39858837
N-[(4-cyanophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 39858954
2-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methylpyridine-3-carboxamide
CID 103754914
2,4-dibromo-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 103882406
N-[(3-cyanophenyl)methyl]-N,2-dimethylpyridine-3-carboxamide
CID 78950805
N-[(4-bromophenyl)methyl]-N-methyl-2-(methylamino)pyridine-3-carboxamide
CID 62176252
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43397555
2-bromo-N-(cyclobutylmethyl)-N-methylpyridine-3-carboxamide
CID 103752776
N-[(4-bromophenyl)methyl]-2-hydrazinyl-N-methylpyridine-3-carboxamide
CID 62243531
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide
CID 103752006

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide (CID 103754344) is 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide is CN(Cc1ccc(C#N)cc1)C(=O)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide?
The InChIKey is TWPPTNLOTIHCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-19(10-12-6-4-11(9-17)5-7-12)15(20)13-3-2-8-18-14(13)16/h2-8H,10H2,1H3.
What are the key properties of 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide?
2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide has a molecular weight of 330.19 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 103754344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).