N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide

C13H13N3O — CID 56826266

IUPACN-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CC=CCC2)nc1
InChIInChI=1S/C13H13N3O/c14-8-10-6-7-12(15-9-10)16-13(17)11-4-2-1-3-5-11/h1-2,6-7,9,11H,3-5H2,(H,15,16,17)
InChIKeyHKPIMGHSTCHQEZ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.25
Rot. Bonds2

About N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide

N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide (PubChem CID 56826266) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide
PubChem CID56826266
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CC=CCC2)nc1
InChIInChI=1S/C13H13N3O/c14-8-10-6-7-12(15-9-10)16-13(17)11-4-2-1-3-5-11/h1-2,6-7,9,11H,3-5H2,(H,15,16,17)
InChIKeyHKPIMGHSTCHQEZ-UHFFFAOYSA-N
XLogP2.25
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide (CID 56826266) is N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide is N#Cc1ccc(NC(=O)C2CC=CCC2)nc1.
What is the InChIKey of N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is HKPIMGHSTCHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-8-10-6-7-12(15-9-10)16-13(17)11-4-2-1-3-5-11/h1-2,6-7,9,11H,3-5H2,(H,15,16,17).
What are the key properties of N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide?
N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 227.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-pyridinyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 56826266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).