3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine

C10H13ClN4O — CID 139313889

IUPAC3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(\C1CCCOC1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C10H13ClN4O/c11-8-10(13)15(4-3-14-8)9(12)7-2-1-5-16-6-7/h3-4,7,12-13H,1-2,5-6H2/b12-9+,13-10+
InChIKeyATPCFZBDPKEJAT-JOWSBRCASA-N
MW240.69 g/mol
LogP1.27
Rot. Bonds1

About 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine

3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine (PubChem CID 139313889) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine
PubChem CID139313889
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(\C1CCCOC1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C10H13ClN4O/c11-8-10(13)15(4-3-14-8)9(12)7-2-1-5-16-6-7/h3-4,7,12-13H,1-2,5-6H2/b12-9+,13-10+
InChIKeyATPCFZBDPKEJAT-JOWSBRCASA-N
XLogP1.27
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(oxane-3-carboximidoyl)pyrazin-2-imine?
The IUPAC name of 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine (CID 139313889) is 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine is [H]/N=C(\C1CCCOC1)n1ccnc(Cl)/c1=N\[H].
What is the InChIKey of 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine?
The InChIKey is ATPCFZBDPKEJAT-JOWSBRCASA-N. The full InChI is InChI=1S/C10H13ClN4O/c11-8-10(13)15(4-3-14-8)9(12)7-2-1-5-16-6-7/h3-4,7,12-13H,1-2,5-6H2/b12-9+,13-10+.
What are the key properties of 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine?
3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine has a molecular weight of 240.69 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(oxane-3-carboximidoyl)pyrazin-2-imine is sourced from PubChem (CID 139313889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).