6-chloro-N-(cyanomethyl)pyridine-3-carboxamide

C8H6ClN3O — CID 61248726

IUPAC6-chloro-N-(cyanomethyl)pyridine-3-carboxamide
SMILESN#CCNC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C8H6ClN3O/c9-7-2-1-6(5-12-7)8(13)11-4-3-10/h1-2,5H,4H2,(H,11,13)
InChIKeyMZRGXDAMFJEOPU-UHFFFAOYSA-N
MW195.61 g/mol
LogP0.99
Rot. Bonds2

About 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide

6-chloro-N-(cyanomethyl)pyridine-3-carboxamide (PubChem CID 61248726) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(cyanomethyl)pyridine-3-carboxamide
PubChem CID61248726
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name6-chloro-N-(cyanomethyl)pyridine-3-carboxamide
SMILESN#CCNC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C8H6ClN3O/c9-7-2-1-6(5-12-7)8(13)11-4-3-10/h1-2,5H,4H2,(H,11,13)
InChIKeyMZRGXDAMFJEOPU-UHFFFAOYSA-N
XLogP0.99
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
N-(cyanomethyl)-6-(methylamino)pyridine-3-carboxamide
CID 126986999
6-chloro-N-(2,3-dihydroxy-2-methylpropyl)pyridine-3-carboxamide
CID 66169235
6-chloro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-3-carboxamide
CID 79359056
6-chloro-N-[(E)-pent-3-enyl]pyridine-3-carboxamide
CID 115627725
6-chloro-N-[(2S)-3-methylbutan-2-yl]pyridine-3-carboxamide
CID 28880213
6-chloro-N-[(1-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 65107127
6-chloro-N-(5-methylhexyl)pyridine-3-carboxamide
CID 79003057
6-chloro-N-(2-cyclopropylpropyl)pyridine-3-carboxamide
CID 115591200
6-chloro-N-[2-(dimethylsulfamoyl)ethyl]pyridine-3-carboxamide
CID 114175120
6-chloro-N-[(4-ethylcyclohexyl)methyl]pyridine-3-carboxamide
CID 47298591
6-chloro-N-(3-ethoxypropyl)pyridine-3-carboxamide
CID 18070777

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide (CID 61248726) is 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide is N#CCNC(=O)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
The InChIKey is MZRGXDAMFJEOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-7-2-1-6(5-12-7)8(13)11-4-3-10/h1-2,5H,4H2,(H,11,13).
What are the key properties of 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide?
6-chloro-N-(cyanomethyl)pyridine-3-carboxamide has a molecular weight of 195.61 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyanomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 61248726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).