N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide

C15H12BrN3O — CID 115116857

IUPACN-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide
SMILESCc1ccc(Br)cc1CNC(=O)c1cc(C#N)ccn1
InChIInChI=1S/C15H12BrN3O/c1-10-2-3-13(16)7-12(10)9-19-15(20)14-6-11(8-17)4-5-18-14/h2-7H,9H2,1H3,(H,19,20)
InChIKeyKYALHHXKLHWPNG-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.95
Rot. Bonds3

About N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide

N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide (PubChem CID 115116857) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide
PubChem CID115116857
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC NameN-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide
SMILESCc1ccc(Br)cc1CNC(=O)c1cc(C#N)ccn1
InChIInChI=1S/C15H12BrN3O/c1-10-2-3-13(16)7-12(10)9-19-15(20)14-6-11(8-17)4-5-18-14/h2-7H,9H2,1H3,(H,19,20)
InChIKeyKYALHHXKLHWPNG-UHFFFAOYSA-N
XLogP2.95
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-(2,2-dimethylpropyl)pyridine-2-carboxamide
CID 115116842
N-[(5-bromo-2-methylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110787166
4-cyano-N-(4-methylpentyl)pyridine-2-carboxamide
CID 115116900
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
methyl N-[(5-cyano-2-methylphenyl)methyl]carbamate
CID 90111724
N-[(2,5-dimethylphenyl)methyl]pyridine-2-carboxamide
CID 110793358
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183329
4-cyano-N-(3,4-dimethylphenyl)-N-methylpyridine-2-carboxamide
CID 115116809
2-N-(2-cyanophenyl)-4-N-[(2-methylphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085583
4-(5-bromo-2-methylphenoxy)-N-ethylpyridine-2-carboxamide
CID 107284547

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide (CID 115116857) is N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide is Cc1ccc(Br)cc1CNC(=O)c1cc(C#N)ccn1.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide?
The InChIKey is KYALHHXKLHWPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-10-2-3-13(16)7-12(10)9-19-15(20)14-6-11(8-17)4-5-18-14/h2-7H,9H2,1H3,(H,19,20).
What are the key properties of N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide?
N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide has a molecular weight of 330.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)methyl]-4-cyanopyridine-2-carboxamide is sourced from PubChem (CID 115116857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).