5-nitrotetrazine

C2HN5O2 — CID 66684845

IUPAC5-nitrotetrazine
SMILESO=[N+]([O-])c1cnnnn1
InChIInChI=1S/C2HN5O2/c8-7(9)2-1-3-5-6-4-2/h1H
InChIKeyWTNJWQCXCOQJNB-UHFFFAOYSA-N
MW127.06 g/mol
LogP-0.83
Rot. Bonds1

About 5-nitrotetrazine

5-nitrotetrazine (PubChem CID 66684845) has the molecular formula C2HN5O2 and a molecular weight of 127.06 g/mol. Its IUPAC name is 5-nitrotetrazine.

Molecular Properties

Compound Name5-nitrotetrazine
PubChem CID66684845
Molecular FormulaC2HN5O2
Molecular Weight127.06 g/mol
Exact Mass127.01
IUPAC Name5-nitrotetrazine
SMILESO=[N+]([O-])c1cnnnn1
InChIInChI=1S/C2HN5O2/c8-7(9)2-1-3-5-6-4-2/h1H
InChIKeyWTNJWQCXCOQJNB-UHFFFAOYSA-N
XLogP-0.83
TPSA94.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.06
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-nitrotetrazine?
The IUPAC name of 5-nitrotetrazine (CID 66684845) is 5-nitrotetrazine.
What is the SMILES notation for 5-nitrotetrazine?
The canonical SMILES for 5-nitrotetrazine is O=[N+]([O-])c1cnnnn1.
What is the InChIKey of 5-nitrotetrazine?
The InChIKey is WTNJWQCXCOQJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN5O2/c8-7(9)2-1-3-5-6-4-2/h1H.
What are the key properties of 5-nitrotetrazine?
5-nitrotetrazine has a molecular weight of 127.06 g/mol, XLogP of -0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrotetrazine is sourced from PubChem (CID 66684845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).