3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine

C12H17ClN4 — CID 139314210

IUPAC3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(\C1CCCC(C)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C12H17ClN4/c1-8-3-2-4-9(7-8)11(14)17-6-5-16-10(13)12(17)15/h5-6,8-9,14-15H,2-4,7H2,1H3/b14-11+,15-12+
InChIKeyFQDBBGKGAZZUOW-LCPPQYOVSA-N
MW252.75 g/mol
LogP2.67
Rot. Bonds1

About 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine

3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine (PubChem CID 139314210) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine
PubChem CID139314210
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(\C1CCCC(C)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C12H17ClN4/c1-8-3-2-4-9(7-8)11(14)17-6-5-16-10(13)12(17)15/h5-6,8-9,14-15H,2-4,7H2,1H3/b14-11+,15-12+
InChIKeyFQDBBGKGAZZUOW-LCPPQYOVSA-N
XLogP2.67
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.67
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-methylcyclohexanecarboximidoyl)pyrazin-2-imine?
The IUPAC name of 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine (CID 139314210) is 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine is [H]/N=C(\C1CCCC(C)C1)n1ccnc(Cl)/c1=N\[H].
What is the InChIKey of 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine?
The InChIKey is FQDBBGKGAZZUOW-LCPPQYOVSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-8-3-2-4-9(7-8)11(14)17-6-5-16-10(13)12(17)15/h5-6,8-9,14-15H,2-4,7H2,1H3/b14-11+,15-12+.
What are the key properties of 3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine?
3-chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine has a molecular weight of 252.75 g/mol, XLogP of 2.67, 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-methylcyclohexanecarboximidoyl)pyrazin-2-imine is sourced from PubChem (CID 139314210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).