2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate

C8H8N6O3 — CID 10331652

IUPAC2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate
SMILESN#CN/C(=N\CCO[N+](=O)[O-])c1cnccn1
InChIInChI=1S/C8H8N6O3/c9-6-13-8(7-5-10-1-2-11-7)12-3-4-17-14(15)16/h1-2,5H,3-4H2,(H,12,13)
InChIKeySGXFOHCWUPEXFT-UHFFFAOYSA-N
MW236.19 g/mol
LogP-0.50
Rot. Bonds5

About 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate

2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate (PubChem CID 10331652) has the molecular formula C8H8N6O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate
PubChem CID10331652
Molecular FormulaC8H8N6O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate
SMILESN#CN/C(=N\CCO[N+](=O)[O-])c1cnccn1
InChIInChI=1S/C8H8N6O3/c9-6-13-8(7-5-10-1-2-11-7)12-3-4-17-14(15)16/h1-2,5H,3-4H2,(H,12,13)
InChIKeySGXFOHCWUPEXFT-UHFFFAOYSA-N
XLogP-0.50
TPSA126.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate?
The IUPAC name of 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate (CID 10331652) is 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate.
What is the SMILES notation for 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate?
The canonical SMILES for 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate is N#CN/C(=N\CCO[N+](=O)[O-])c1cnccn1.
What is the InChIKey of 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate?
The InChIKey is SGXFOHCWUPEXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3/c9-6-13-8(7-5-10-1-2-11-7)12-3-4-17-14(15)16/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate?
2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate has a molecular weight of 236.19 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyanoamino)-pyrazin-2-ylmethylidene]amino]ethyl nitrate is sourced from PubChem (CID 10331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).