N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide

C13H14BrN3O — CID 106366366

IUPACN-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC2CCCC2CBr)nc1
InChIInChI=1S/C13H14BrN3O/c14-6-10-2-1-3-11(10)17-13(18)12-5-4-9(7-15)8-16-12/h4-5,8,10-11H,1-3,6H2,(H,17,18)
InChIKeyXBVOPZDVLVSBNB-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.25
Rot. Bonds3

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

N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide (PubChem CID 106366366) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide
PubChem CID106366366
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC2CCCC2CBr)nc1
InChIInChI=1S/C13H14BrN3O/c14-6-10-2-1-3-11(10)17-13(18)12-5-4-9(7-15)8-16-12/h4-5,8,10-11H,1-3,6H2,(H,17,18)
InChIKeyXBVOPZDVLVSBNB-UHFFFAOYSA-N
XLogP2.25
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide (CID 106366366) is N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)NC2CCCC2CBr)nc1.
What is the InChIKey of N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is XBVOPZDVLVSBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-6-10-2-1-3-11(10)17-13(18)12-5-4-9(7-15)8-16-12/h4-5,8,10-11H,1-3,6H2,(H,17,18).
What are the key properties of N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide?
N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 106366366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).