1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile

C11H13N3O — CID 68860352

IUPAC1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(c2c[n+]([O-])ccn2)CCCCC1
InChIInChI=1S/C11H13N3O/c12-9-11(4-2-1-3-5-11)10-8-14(15)7-6-13-10/h6-8H,1-5H2
InChIKeyRTXFSCJDJYOFRI-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.44
Rot. Bonds1

About 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile

1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile (PubChem CID 68860352) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile
PubChem CID68860352
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1(c2c[n+]([O-])ccn2)CCCCC1
InChIInChI=1S/C11H13N3O/c12-9-11(4-2-1-3-5-11)10-8-14(15)7-6-13-10/h6-8H,1-5H2
InChIKeyRTXFSCJDJYOFRI-UHFFFAOYSA-N
XLogP1.44
TPSA63.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile (CID 68860352) is 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile is N#CC1(c2c[n+]([O-])ccn2)CCCCC1.
What is the InChIKey of 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is RTXFSCJDJYOFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c12-9-11(4-2-1-3-5-11)10-8-14(15)7-6-13-10/h6-8H,1-5H2.
What are the key properties of 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile?
1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 203.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxidopyrazin-4-ium-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 68860352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).