(4-tert-butyl-3-nitrophenyl)imino-iminoazanium

C10H13N4O2+ — CID 164938242

IUPAC(4-tert-butyl-3-nitrophenyl)imino-iminoazanium
SMILESCC(C)(C)c1ccc(N=[N+]=N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N4O2/c1-10(2,3)8-5-4-7(12-13-11)6-9(8)14(15)16/h4-6,11H,1-3H3/q+1
InChIKeyZVBWHUUSUVKZBO-UHFFFAOYSA-N
MW221.24 g/mol
LogP3.07
Rot. Bonds2

About (4-tert-butyl-3-nitrophenyl)imino-iminoazanium

(4-tert-butyl-3-nitrophenyl)imino-iminoazanium (PubChem CID 164938242) has the molecular formula C10H13N4O2+ and a molecular weight of 221.24 g/mol. Its IUPAC name is (4-tert-butyl-3-nitrophenyl)imino-iminoazanium.

Molecular Properties

Compound Name(4-tert-butyl-3-nitrophenyl)imino-iminoazanium
PubChem CID164938242
Molecular FormulaC10H13N4O2+
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name(4-tert-butyl-3-nitrophenyl)imino-iminoazanium
SMILESCC(C)(C)c1ccc(N=[N+]=N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N4O2/c1-10(2,3)8-5-4-7(12-13-11)6-9(8)14(15)16/h4-6,11H,1-3H3/q+1
InChIKeyZVBWHUUSUVKZBO-UHFFFAOYSA-N
XLogP3.07
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butyl-3-nitrophenyl)pyridine
CID 141338733
1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
4-azido-2-methyl-1-nitrobenzene
CID 80583441
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
4-tert-butyl-3-nitropyridine
CID 59463874
2-(4-tert-butyl-3-nitrophenyl)-2-(methylamino)acetamide
CID 54057477
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119349173

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-nitrophenyl)imino-iminoazanium?
The IUPAC name of (4-tert-butyl-3-nitrophenyl)imino-iminoazanium (CID 164938242) is (4-tert-butyl-3-nitrophenyl)imino-iminoazanium.
What is the SMILES notation for (4-tert-butyl-3-nitrophenyl)imino-iminoazanium?
The canonical SMILES for (4-tert-butyl-3-nitrophenyl)imino-iminoazanium is CC(C)(C)c1ccc(N=[N+]=N)cc1[N+](=O)[O-].
What is the InChIKey of (4-tert-butyl-3-nitrophenyl)imino-iminoazanium?
The InChIKey is ZVBWHUUSUVKZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O2/c1-10(2,3)8-5-4-7(12-13-11)6-9(8)14(15)16/h4-6,11H,1-3H3/q+1.
What are the key properties of (4-tert-butyl-3-nitrophenyl)imino-iminoazanium?
(4-tert-butyl-3-nitrophenyl)imino-iminoazanium has a molecular weight of 221.24 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-nitrophenyl)imino-iminoazanium is sourced from PubChem (CID 164938242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).