5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide

C13H16BrClN2O — CID 113395079

IUPAC5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide
SMILESO=C(NC1CCCCCC1Cl)c1ccc(Br)cn1
InChIInChI=1S/C13H16BrClN2O/c14-9-6-7-12(16-8-9)13(18)17-11-5-3-1-2-4-10(11)15/h6-8,10-11H,1-5H2,(H,17,18)
InChIKeyRLPMRZBFWGAATN-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.51
Rot. Bonds2

About 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide

5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide (PubChem CID 113395079) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide
PubChem CID113395079
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide
SMILESO=C(NC1CCCCCC1Cl)c1ccc(Br)cn1
InChIInChI=1S/C13H16BrClN2O/c14-9-6-7-12(16-8-9)13(18)17-11-5-3-1-2-4-10(11)15/h6-8,10-11H,1-5H2,(H,17,18)
InChIKeyRLPMRZBFWGAATN-UHFFFAOYSA-N
XLogP3.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide?
The IUPAC name of 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide (CID 113395079) is 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide is O=C(NC1CCCCCC1Cl)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide?
The InChIKey is RLPMRZBFWGAATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-9-6-7-12(16-8-9)13(18)17-11-5-3-1-2-4-10(11)15/h6-8,10-11H,1-5H2,(H,17,18).
What are the key properties of 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide?
5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide has a molecular weight of 331.64 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide is sourced from PubChem (CID 113395079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).