methyl-(4-nitrosoanilino)-oxoazanium

C7H8N3O2+ — CID 54435773

IUPACmethyl-(4-nitrosoanilino)-oxoazanium
SMILESC[N+](=O)Nc1ccc(N=O)cc1
InChIInChI=1S/C7H7N3O2/c1-10(12)8-6-2-4-7(9-11)5-3-6/h2-5H,1H3/p+1
InChIKeyALTJWZDUYXDABI-UHFFFAOYSA-O
MW166.16 g/mol
LogP1.82
Rot. Bonds3

About methyl-(4-nitrosoanilino)-oxoazanium

methyl-(4-nitrosoanilino)-oxoazanium (PubChem CID 54435773) has the molecular formula C7H8N3O2+ and a molecular weight of 166.16 g/mol. Its IUPAC name is methyl-(4-nitrosoanilino)-oxoazanium.

Molecular Properties

Compound Namemethyl-(4-nitrosoanilino)-oxoazanium
PubChem CID54435773
Molecular FormulaC7H8N3O2+
Molecular Weight166.16 g/mol
Exact Mass166.06
IUPAC Namemethyl-(4-nitrosoanilino)-oxoazanium
SMILESC[N+](=O)Nc1ccc(N=O)cc1
InChIInChI=1S/C7H7N3O2/c1-10(12)8-6-2-4-7(9-11)5-3-6/h2-5H,1H3/p+1
InChIKeyALTJWZDUYXDABI-UHFFFAOYSA-O
XLogP1.82
TPSA61.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 methyl-(4-nitrosoanilino)-oxoazanium?
The IUPAC name of methyl-(4-nitrosoanilino)-oxoazanium (CID 54435773) is methyl-(4-nitrosoanilino)-oxoazanium.
What is the SMILES notation for methyl-(4-nitrosoanilino)-oxoazanium?
The canonical SMILES for methyl-(4-nitrosoanilino)-oxoazanium is C[N+](=O)Nc1ccc(N=O)cc1.
What is the InChIKey of methyl-(4-nitrosoanilino)-oxoazanium?
The InChIKey is ALTJWZDUYXDABI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7N3O2/c1-10(12)8-6-2-4-7(9-11)5-3-6/h2-5H,1H3/p+1.
What are the key properties of methyl-(4-nitrosoanilino)-oxoazanium?
methyl-(4-nitrosoanilino)-oxoazanium has a molecular weight of 166.16 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-nitrosoanilino)-oxoazanium is sourced from PubChem (CID 54435773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).