CID 91328059

C3H5N4O+ — CID 91328059

IUPAC—
SMILESOCC[C+]1N=NN=N1
InChIInChI=1S/C3H5N4O/c8-2-1-3-4-6-7-5-3/h8H,1-2H2/q+1
InChIKeyBVAFPIGPZRXVIC-UHFFFAOYSA-N
MW113.10 g/mol
LogP0.69
Rot. Bonds2

About CID 91328059

CID 91328059 (PubChem CID 91328059) has the molecular formula C3H5N4O+ and a molecular weight of 113.10 g/mol.

Molecular Properties

Compound NameCID 91328059
PubChem CID91328059
Molecular FormulaC3H5N4O+
Molecular Weight113.10 g/mol
Exact Mass113.05
IUPAC Name—
SMILESOCC[C+]1N=NN=N1
InChIInChI=1S/C3H5N4O/c8-2-1-3-4-6-7-5-3/h8H,1-2H2/q+1
InChIKeyBVAFPIGPZRXVIC-UHFFFAOYSA-N
XLogP0.69
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.10
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91328059?
The IUPAC name of CID 91328059 (CID 91328059) is not available.
What is the SMILES notation for CID 91328059?
The canonical SMILES for CID 91328059 is OCC[C+]1N=NN=N1.
What is the InChIKey of CID 91328059?
The InChIKey is BVAFPIGPZRXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N4O/c8-2-1-3-4-6-7-5-3/h8H,1-2H2/q+1.
What are the key properties of CID 91328059?
CID 91328059 has a molecular weight of 113.10 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91328059 is sourced from PubChem (CID 91328059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).