1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine

C14H17N3 — CID 168893809

IUPAC1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine
SMILES[H]/N=C(\C1CCCCC1)n1ccc(C#C)c/c1=N\[H]
InChIInChI=1S/C14H17N3/c1-2-11-8-9-17(13(15)10-11)14(16)12-6-4-3-5-7-12/h1,8-10,12,15-16H,3-7H2/b15-13+,16-14+
InChIKeyPOVNTOYTYXIOPL-WXUKJITCSA-N
MW227.31 g/mol
LogP2.35
Rot. Bonds1

About 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine

1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine (PubChem CID 168893809) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine.

Molecular Properties

Compound Name1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine
PubChem CID168893809
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine
SMILES[H]/N=C(\C1CCCCC1)n1ccc(C#C)c/c1=N\[H]
InChIInChI=1S/C14H17N3/c1-2-11-8-9-17(13(15)10-11)14(16)12-6-4-3-5-7-12/h1,8-10,12,15-16H,3-7H2/b15-13+,16-14+
InChIKeyPOVNTOYTYXIOPL-WXUKJITCSA-N
XLogP2.35
TPSA52.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine?
The IUPAC name of 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine (CID 168893809) is 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine.
What is the SMILES notation for 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine?
The canonical SMILES for 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine is [H]/N=C(\C1CCCCC1)n1ccc(C#C)c/c1=N\[H].
What is the InChIKey of 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine?
The InChIKey is POVNTOYTYXIOPL-WXUKJITCSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-11-8-9-17(13(15)10-11)14(16)12-6-4-3-5-7-12/h1,8-10,12,15-16H,3-7H2/b15-13+,16-14+.
What are the key properties of 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine?
1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine has a molecular weight of 227.31 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarboximidoyl)-4-ethynylpyridin-2-imine is sourced from PubChem (CID 168893809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).