N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide

C15H18BrN3O — CID 114317417

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NCC2CCCCC2CBr)nc1
InChIInChI=1S/C15H18BrN3O/c16-7-12-3-1-2-4-13(12)10-19-15(20)14-6-5-11(8-17)9-18-14/h5-6,9,12-13H,1-4,7,10H2,(H,19,20)
InChIKeyLJNCWXSTDDWOPL-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.88
Rot. Bonds4

About N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide

N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide (PubChem CID 114317417) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide
PubChem CID114317417
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NCC2CCCCC2CBr)nc1
InChIInChI=1S/C15H18BrN3O/c16-7-12-3-1-2-4-13(12)10-19-15(20)14-6-5-11(8-17)9-18-14/h5-6,9,12-13H,1-4,7,10H2,(H,19,20)
InChIKeyLJNCWXSTDDWOPL-UHFFFAOYSA-N
XLogP2.88
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-cyano-N-(cyclopentylmethyl)pyridine-2-carboxamide
CID 63718941
N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide
CID 106366366
N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
CID 114317040
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
CID 114317296
N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
CID 114306941
N-[[2-(chloromethyl)cyclohexyl]methyl]-5-fluoropyridine-2-carboxamide
CID 104643161
6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 58497180
5-cyano-N-prop-2-ynylpyridine-2-carboxamide
CID 63717306
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-5-cyanopyridine-2-carboxamide
CID 128972721
N-but-2-ynyl-5-cyanopyridine-2-carboxamide
CID 115866853
N-[[2-(bromomethyl)cyclopentyl]methyl]pyrimidine-5-carboxamide
CID 102922809
N-[[2-(bromomethyl)cyclopentyl]methyl]-1,3-thiazole-4-carboxamide
CID 114317015

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide (CID 114317417) is N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)NCC2CCCCC2CBr)nc1.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is LJNCWXSTDDWOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-7-12-3-1-2-4-13(12)10-19-15(20)14-6-5-11(8-17)9-18-14/h5-6,9,12-13H,1-4,7,10H2,(H,19,20).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 114317417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).