[4-(methylamino)phenyl]-oxido-phenyliminoazanium

C13H13N3O — CID 18958146

IUPAC[4-(methylamino)phenyl]-oxido-phenyliminoazanium
SMILESCNc1ccc(/[N+]([O-])=N/c2ccccc2)cc1
InChIInChI=1S/C13H13N3O/c1-14-11-7-9-13(10-8-11)16(17)15-12-5-3-2-4-6-12/h2-10,14H,1H3/b16-15-
InChIKeyKXRGOKUFDBNVED-NXVVXOECSA-N
MW227.27 g/mol
LogP3.65
Rot. Bonds3

About [4-(methylamino)phenyl]-oxido-phenyliminoazanium

[4-(methylamino)phenyl]-oxido-phenyliminoazanium (PubChem CID 18958146) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is [4-(methylamino)phenyl]-oxido-phenyliminoazanium.

Molecular Properties

Compound Name[4-(methylamino)phenyl]-oxido-phenyliminoazanium
PubChem CID18958146
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name[4-(methylamino)phenyl]-oxido-phenyliminoazanium
SMILESCNc1ccc(/[N+]([O-])=N/c2ccccc2)cc1
InChIInChI=1S/C13H13N3O/c1-14-11-7-9-13(10-8-11)16(17)15-12-5-3-2-4-6-12/h2-10,14H,1H3/b16-15-
InChIKeyKXRGOKUFDBNVED-NXVVXOECSA-N
XLogP3.65
TPSA50.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-4-phenyldiazenylaniline
CID 90785372
CID 157283458
CID 157283458
methane;N-methylaniline;N-phenylmethanimine
CID 158138323
oxido-phenylimino-(4-prop-2-enoyloxyphenyl)azanium
CID 173150466
(4-iodophenyl)-(4-iodophenyl)imino-oxidoazanium
CID 11134133
magnesium;N-methylaniline;bromide
CID 173157225
potassium;hydride;N-methylaniline
CID 174147350
[4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium
CID 2749653
magnesium;hydride;N-methylaniline;hydrobromide
CID 173230530
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183
N-methylaniline;piperazine
CID 157393585
azane;cyclopropane;N-methylaniline
CID 23460316

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]-oxido-phenyliminoazanium?
The IUPAC name of [4-(methylamino)phenyl]-oxido-phenyliminoazanium (CID 18958146) is [4-(methylamino)phenyl]-oxido-phenyliminoazanium.
What is the SMILES notation for [4-(methylamino)phenyl]-oxido-phenyliminoazanium?
The canonical SMILES for [4-(methylamino)phenyl]-oxido-phenyliminoazanium is CNc1ccc(/[N+]([O-])=N/c2ccccc2)cc1.
What is the InChIKey of [4-(methylamino)phenyl]-oxido-phenyliminoazanium?
The InChIKey is KXRGOKUFDBNVED-NXVVXOECSA-N. The full InChI is InChI=1S/C13H13N3O/c1-14-11-7-9-13(10-8-11)16(17)15-12-5-3-2-4-6-12/h2-10,14H,1H3/b16-15-.
What are the key properties of [4-(methylamino)phenyl]-oxido-phenyliminoazanium?
[4-(methylamino)phenyl]-oxido-phenyliminoazanium has a molecular weight of 227.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]-oxido-phenyliminoazanium is sourced from PubChem (CID 18958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).