1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile

C13H16N4 — CID 168893995

IUPAC1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile
SMILES[H]/N=C(\C1CCCCC1)n1ccc(C#N)c/c1=N\[H]
InChIInChI=1S/C13H16N4/c14-9-10-6-7-17(12(15)8-10)13(16)11-4-2-1-3-5-11/h6-8,11,15-16H,1-5H2/b15-12+,16-13+
InChIKeyHRVLRBBUDYCRPG-WSGPNKEYSA-N
MW228.30 g/mol
LogP2.24
Rot. Bonds1

About 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile

1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile (PubChem CID 168893995) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile.

Molecular Properties

Compound Name1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile
PubChem CID168893995
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile
SMILES[H]/N=C(\C1CCCCC1)n1ccc(C#N)c/c1=N\[H]
InChIInChI=1S/C13H16N4/c14-9-10-6-7-17(12(15)8-10)13(16)11-4-2-1-3-5-11/h6-8,11,15-16H,1-5H2/b15-12+,16-13+
InChIKeyHRVLRBBUDYCRPG-WSGPNKEYSA-N
XLogP2.24
TPSA76.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile?
The IUPAC name of 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile (CID 168893995) is 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile.
What is the SMILES notation for 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile?
The canonical SMILES for 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile is [H]/N=C(\C1CCCCC1)n1ccc(C#N)c/c1=N\[H].
What is the InChIKey of 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile?
The InChIKey is HRVLRBBUDYCRPG-WSGPNKEYSA-N. The full InChI is InChI=1S/C13H16N4/c14-9-10-6-7-17(12(15)8-10)13(16)11-4-2-1-3-5-11/h6-8,11,15-16H,1-5H2/b15-12+,16-13+.
What are the key properties of 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile?
1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile is sourced from PubChem (CID 168893995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).