(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium

C13H11N3O3 — CID 14528183

IUPAC(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
SMILESCc1ccc(/[N+]([O-])=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11N3O3/c1-10-2-6-12(7-3-10)15(17)14-11-4-8-13(9-5-11)16(18)19/h2-9H,1H3/b15-14-
InChIKeyNBJWASNXIPIXFO-PFONDFGASA-N
MW257.25 g/mol
LogP3.83
Rot. Bonds3

About (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium

(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium (PubChem CID 14528183) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium.

Molecular Properties

Compound Name(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
PubChem CID14528183
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
SMILESCc1ccc(/[N+]([O-])=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11N3O3/c1-10-2-6-12(7-3-10)15(17)14-11-4-8-13(9-5-11)16(18)19/h2-9H,1H3/b15-14-
InChIKeyNBJWASNXIPIXFO-PFONDFGASA-N
XLogP3.83
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.83
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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Related Compounds

1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
ethanol;1-methyl-4-nitrobenzene
CID 91088173
4-methylphenol;4-nitrophenol
CID 68529378
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
methyl-(4-nitrophenyl)diazene
CID 20760343
(4-methylphenyl)-(4-nonylphenyl)imino-oxidoazanium
CID 12609942
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
1-nitro-4-nitrosobenzene
CID 643547

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium?
The IUPAC name of (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium (CID 14528183) is (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium.
What is the SMILES notation for (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium?
The canonical SMILES for (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium is Cc1ccc(/[N+]([O-])=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium?
The InChIKey is NBJWASNXIPIXFO-PFONDFGASA-N. The full InChI is InChI=1S/C13H11N3O3/c1-10-2-6-12(7-3-10)15(17)14-11-4-8-13(9-5-11)16(18)19/h2-9H,1H3/b15-14-.
What are the key properties of (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium?
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium has a molecular weight of 257.25 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium is sourced from PubChem (CID 14528183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).