tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium

C10H13N5O5 — CID 11380541

IUPACtert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium
SMILESCC(C)(C)/N=[N+](\[O-])c1cc([N+](=O)[O-])ccc1N[N+](=O)[O-]
InChIInChI=1S/C10H13N5O5/c1-10(2,3)12-13(16)9-6-7(14(17)18)4-5-8(9)11-15(19)20/h4-6,11H,1-3H3/b13-12-
InChIKeyYFNQHFXBOSVCGN-SEYXRHQNSA-N
MW283.24 g/mol
LogP2.59
Rot. Bonds4

About tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium

tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium (PubChem CID 11380541) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium.

Molecular Properties

Compound Nametert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium
PubChem CID11380541
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Nametert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium
SMILESCC(C)(C)/N=[N+](\[O-])c1cc([N+](=O)[O-])ccc1N[N+](=O)[O-]
InChIInChI=1S/C10H13N5O5/c1-10(2,3)12-13(16)9-6-7(14(17)18)4-5-8(9)11-15(19)20/h4-6,11H,1-3H3/b13-12-
InChIKeyYFNQHFXBOSVCGN-SEYXRHQNSA-N
XLogP2.59
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium?
The IUPAC name of tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium (CID 11380541) is tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium.
What is the SMILES notation for tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium?
The canonical SMILES for tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium is CC(C)(C)/N=[N+](\[O-])c1cc([N+](=O)[O-])ccc1N[N+](=O)[O-].
What is the InChIKey of tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium?
The InChIKey is YFNQHFXBOSVCGN-SEYXRHQNSA-N. The full InChI is InChI=1S/C10H13N5O5/c1-10(2,3)12-13(16)9-6-7(14(17)18)4-5-8(9)11-15(19)20/h4-6,11H,1-3H3/b13-12-.
What are the key properties of tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium?
tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium has a molecular weight of 283.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylimino-(2-nitramido-5-nitrophenyl)-oxidoazanium is sourced from PubChem (CID 11380541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).