N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide

C8H11N3O — CID 170754700

IUPACN-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide
SMILESN#CCNC(=O)C1C=CCNC1
InChIInChI=1S/C8H11N3O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,7,10H,4-6H2,(H,11,12)
InChIKeyMLSXGHYMMYGPDD-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.60
Rot. Bonds2

About N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide

N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide (PubChem CID 170754700) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide
PubChem CID170754700
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC NameN-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide
SMILESN#CCNC(=O)C1C=CCNC1
InChIInChI=1S/C8H11N3O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,7,10H,4-6H2,(H,11,12)
InChIKeyMLSXGHYMMYGPDD-UHFFFAOYSA-N
XLogP-0.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide (CID 170754700) is N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide is N#CCNC(=O)C1C=CCNC1.
What is the InChIKey of N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide?
The InChIKey is MLSXGHYMMYGPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,7,10H,4-6H2,(H,11,12).
What are the key properties of N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide?
N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide has a molecular weight of 165.20 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1,2,3,6-tetrahydropyridine-3-carboxamide is sourced from PubChem (CID 170754700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).