3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine

C13H17ClN4 — CID 139314181

IUPAC3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(/C1CCCC2(CC2)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C13H17ClN4/c14-10-12(16)18(7-6-17-10)11(15)9-2-1-3-13(8-9)4-5-13/h6-7,9,15-16H,1-5,8H2/b15-11-,16-12+
InChIKeySMQANHQMYHADGR-UKVBVZPVSA-N
MW264.76 g/mol
LogP2.81
Rot. Bonds1

About 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine

3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine (PubChem CID 139314181) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine
PubChem CID139314181
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(/C1CCCC2(CC2)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C13H17ClN4/c14-10-12(16)18(7-6-17-10)11(15)9-2-1-3-13(8-9)4-5-13/h6-7,9,15-16H,1-5,8H2/b15-11-,16-12+
InChIKeySMQANHQMYHADGR-UKVBVZPVSA-N
XLogP2.81
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.81
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'}

Analyze 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine
CID 139313705
3-Chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
CID 142292838
3-Chloro-1-(3,3-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
CID 139314035
3-Chloro-1-(cyclohexanecarboximidoyl)pyrazin-2-imine
CID 139314206
3-Chloro-1-(3-methylcyclohexanecarboximidoyl)pyrazin-2-imine
CID 139314210
3-Chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine
CID 142292796
3-Imino-4-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-amine
CID 142292867

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine?
The IUPAC name of 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine (CID 139314181) is 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine is [H]/N=C(/C1CCCC2(CC2)C1)n1ccnc(Cl)/c1=N\[H].
What is the InChIKey of 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine?
The InChIKey is SMQANHQMYHADGR-UKVBVZPVSA-N. The full InChI is InChI=1S/C13H17ClN4/c14-10-12(16)18(7-6-17-10)11(15)9-2-1-3-13(8-9)4-5-13/h6-7,9,15-16H,1-5,8H2/b15-11-,16-12+.
What are the key properties of 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine?
3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine has a molecular weight of 264.76 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(spiro[2.5]octane-7-carboximidoyl)pyrazin-2-imine is sourced from PubChem (CID 139314181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).