bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate

C12H12N12O6 — CID 139076802

IUPACbis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].c1c[nH+]cc(-c2nn[nH]n2)c1.c1c[nH+]cc(-c2nn[nH]n2)c1
InChIInChI=1S/2C6H5N5.2NO3/c2*1-2-5(4-7-3-1)6-8-10-11-9-6;2*2-1(3)4/h2*1-4H,(H,8,9,10,11);;/q;;2*-1/p+2
InChIKeyHFQDDQVTPLPYEB-UHFFFAOYSA-P
MW420.31 g/mol
LogP-1.12
Rot. Bonds2

About bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate

bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate (PubChem CID 139076802) has the molecular formula C12H12N12O6 and a molecular weight of 420.31 g/mol. Its IUPAC name is bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate.

Molecular Properties

Compound Namebis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate
PubChem CID139076802
Molecular FormulaC12H12N12O6
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC Namebis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].c1c[nH+]cc(-c2nn[nH]n2)c1.c1c[nH+]cc(-c2nn[nH]n2)c1
InChIInChI=1S/2C6H5N5.2NO3/c2*1-2-5(4-7-3-1)6-8-10-11-9-6;2*2-1(3)4/h2*1-4H,(H,8,9,10,11);;/q;;2*-1/p+2
InChIKeyHFQDDQVTPLPYEB-UHFFFAOYSA-P
XLogP-1.12
TPSA269.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate?
The IUPAC name of bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate (CID 139076802) is bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate.
What is the SMILES notation for bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate?
The canonical SMILES for bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1c[nH+]cc(-c2nn[nH]n2)c1.c1c[nH+]cc(-c2nn[nH]n2)c1.
What is the InChIKey of bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate?
The InChIKey is HFQDDQVTPLPYEB-UHFFFAOYSA-P. The full InChI is InChI=1S/2C6H5N5.2NO3/c2*1-2-5(4-7-3-1)6-8-10-11-9-6;2*2-1(3)4/h2*1-4H,(H,8,9,10,11);;/q;;2*-1/p+2.
What are the key properties of bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate?
bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate has a molecular weight of 420.31 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate is sourced from PubChem (CID 139076802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).