[4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

C14H13N2O+ — CID 136749704

IUPAC[4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILES[H]/N=N/C(=C1C=CC(=[O+]C)C=C1)c1ccccc1
InChIInChI=1S/C14H13N2O/c1-17-13-9-7-12(8-10-13)14(16-15)11-5-3-2-4-6-11/h2-10,15H,1H3/q+1/b16-15+
InChIKeyAWJVVMYDQNENCP-FOCLMDBBSA-N
MW225.27 g/mol
LogP3.29
Rot. Bonds2

About [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

[4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (PubChem CID 136749704) has the molecular formula C14H13N2O+ and a molecular weight of 225.27 g/mol. Its IUPAC name is [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.

Molecular Properties

Compound Name[4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
PubChem CID136749704
Molecular FormulaC14H13N2O+
Molecular Weight225.27 g/mol
Exact Mass225.10
IUPAC Name[4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILES[H]/N=N/C(=C1C=CC(=[O+]C)C=C1)c1ccccc1
InChIInChI=1S/C14H13N2O/c1-17-13-9-7-12(8-10-13)14(16-15)11-5-3-2-4-6-11/h2-10,15H,1H3/q+1/b16-15+
InChIKeyAWJVVMYDQNENCP-FOCLMDBBSA-N
XLogP3.29
TPSA47.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl-[4-[(E)-2-methyl-1-phenylbut-2-enylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
CID 143043349
[(E)-3-phenylbut-2-en-2-yl]diazene
CID 123278445
methyl-[4-[naphthalen-1-yl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;pentachloro-λ5-stibane;chloride
CID 160793372
N'-amino-N-iminobenzenecarboximidamide;methane
CID 143158063
(E)-2-methyl-3-phenylbut-2-enal
CID 13359373
4-benzhydrylidenecyclohexa-2,5-dien-1-imine
CID 67679531
(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine
CID 131981966
benzoic acid;ethoxydiazene
CID 172820876
ethane;1-phenylethanimine
CID 91121262
ethane;(Z)-3-phenylbut-2-en-1-imine
CID 142990186
1-ethyl-3-imino-1-phenylurea
CID 70142844
(Z)-1,4-diphenylbut-2-en-1-imine;ethane
CID 145272751

Frequently Asked Questions

What is the IUPAC name of [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The IUPAC name of [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (CID 136749704) is [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.
What is the SMILES notation for [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The canonical SMILES for [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is [H]/N=N/C(=C1C=CC(=[O+]C)C=C1)c1ccccc1.
What is the InChIKey of [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The InChIKey is AWJVVMYDQNENCP-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H13N2O/c1-17-13-9-7-12(8-10-13)14(16-15)11-5-3-2-4-6-11/h2-10,15H,1H3/q+1/b16-15+.
What are the key properties of [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
[4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium has a molecular weight of 225.27 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diazenyl(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is sourced from PubChem (CID 136749704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).