tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium

C10H12ClN3O3 — CID 134996617

IUPACtert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium
SMILESCC(C)(C)/N=[N+](\[O-])c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClN3O3/c1-10(2,3)12-13(15)9-5-4-7(14(16)17)6-8(9)11/h4-6H,1-3H3/b13-12-
InChIKeyADIMXTLQROSMPO-SEYXRHQNSA-N
MW257.68 g/mol
LogP3.64
Rot. Bonds2

About tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium

tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium (PubChem CID 134996617) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium.

Molecular Properties

Compound Nametert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium
PubChem CID134996617
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Nametert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium
SMILESCC(C)(C)/N=[N+](\[O-])c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClN3O3/c1-10(2,3)12-13(15)9-5-4-7(14(16)17)6-8(9)11/h4-6H,1-3H3/b13-12-
InChIKeyADIMXTLQROSMPO-SEYXRHQNSA-N
XLogP3.64
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.64
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium?
The IUPAC name of tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium (CID 134996617) is tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium.
What is the SMILES notation for tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium?
The canonical SMILES for tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium is CC(C)(C)/N=[N+](\[O-])c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium?
The InChIKey is ADIMXTLQROSMPO-SEYXRHQNSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-10(2,3)12-13(15)9-5-4-7(14(16)17)6-8(9)11/h4-6H,1-3H3/b13-12-.
What are the key properties of tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium?
tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium has a molecular weight of 257.68 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylimino-(2-chloro-4-nitrophenyl)-oxidoazanium is sourced from PubChem (CID 134996617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).