3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine

C13H19ClN4 — CID 139314035

IUPAC3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(\C1CCCC(C)(C)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C13H19ClN4/c1-13(2)5-3-4-9(8-13)11(15)18-7-6-17-10(14)12(18)16/h6-7,9,15-16H,3-5,8H2,1-2H3/b15-11+,16-12+
InChIKeyZKRUHFFBLWVCRO-JOBJLJCHSA-N
MW266.78 g/mol
LogP3.06
Rot. Bonds1

About 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine

3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine (PubChem CID 139314035) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
PubChem CID139314035
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(\C1CCCC(C)(C)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C13H19ClN4/c1-13(2)5-3-4-9(8-13)11(15)18-7-6-17-10(14)12(18)16/h6-7,9,15-16H,3-5,8H2,1-2H3/b15-11+,16-12+
InChIKeyZKRUHFFBLWVCRO-JOBJLJCHSA-N
XLogP3.06
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 53.06
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 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
The IUPAC name of 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine (CID 139314035) is 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine is [H]/N=C(\C1CCCC(C)(C)C1)n1ccnc(Cl)/c1=N\[H].
What is the InChIKey of 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
The InChIKey is ZKRUHFFBLWVCRO-JOBJLJCHSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-13(2)5-3-4-9(8-13)11(15)18-7-6-17-10(14)12(18)16/h6-7,9,15-16H,3-5,8H2,1-2H3/b15-11+,16-12+.
What are the key properties of 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine has a molecular weight of 266.78 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine is sourced from PubChem (CID 139314035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).