(N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium

C10H15N4O4+ — CID 137083392

IUPAC(N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium
SMILESCC(C)(C)N(c1ccc([N+](=O)[O-])cc1)[N+](O)=NO
InChIInChI=1S/C10H14N4O4/c1-10(2,3)12(14(18)11-15)8-4-6-9(7-5-8)13(16)17/h4-7,18H,1-3H3/p+1
InChIKeyXYLAXNDFKXHNRD-UHFFFAOYSA-O
MW255.25 g/mol
LogP2.36
Rot. Bonds3

About (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium

(N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium (PubChem CID 137083392) has the molecular formula C10H15N4O4+ and a molecular weight of 255.25 g/mol. Its IUPAC name is (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium.

Molecular Properties

Compound Name(N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium
PubChem CID137083392
Molecular FormulaC10H15N4O4+
Molecular Weight255.25 g/mol
Exact Mass255.11
IUPAC Name(N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium
SMILESCC(C)(C)N(c1ccc([N+](=O)[O-])cc1)[N+](O)=NO
InChIInChI=1S/C10H14N4O4/c1-10(2,3)12(14(18)11-15)8-4-6-9(7-5-8)13(16)17/h4-7,18H,1-3H3/p+1
InChIKeyXYLAXNDFKXHNRD-UHFFFAOYSA-O
XLogP2.36
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N-chloro-4-nitroaniline
CID 134996236
1,4-dinitrobenzene;nitrous acid
CID 174371180
methyl N-tert-butyl-N-(4-nitrophenyl)carbamate
CID 121230079
N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide
CID 88847387
bis(4-nitrophenyl)carbamic acid
CID 20515803
N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide
CID 56945017
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium
CID 135446131
(N-ethyl-4-nitroanilino)methanol
CID 19938996
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N-(4-nitrophenyl)-N-trimethylsilylacetamide
CID 172736262

Frequently Asked Questions

What is the IUPAC name of (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium?
The IUPAC name of (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium (CID 137083392) is (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium.
What is the SMILES notation for (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium?
The canonical SMILES for (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium is CC(C)(C)N(c1ccc([N+](=O)[O-])cc1)[N+](O)=NO.
What is the InChIKey of (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium?
The InChIKey is XYLAXNDFKXHNRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N4O4/c1-10(2,3)12(14(18)11-15)8-4-6-9(7-5-8)13(16)17/h4-7,18H,1-3H3/p+1.
What are the key properties of (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium?
(N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium has a molecular weight of 255.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium is sourced from PubChem (CID 137083392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).