3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione

C12H8N2O2 — CID 90841907

IUPAC3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(/N=N/c2ccccc2)C1=O
InChIInChI=1S/C12H8N2O2/c15-11-8-4-7-10(12(11)16)14-13-9-5-2-1-3-6-9/h1-8H/b14-13+
InChIKeyOEJWUDWDWPMBOS-BUHFOSPRSA-N
MW212.21 g/mol
LogP2.36
Rot. Bonds2

About 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione

3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione (PubChem CID 90841907) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione
PubChem CID90841907
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(/N=N/c2ccccc2)C1=O
InChIInChI=1S/C12H8N2O2/c15-11-8-4-7-10(12(11)16)14-13-9-5-2-1-3-6-9/h1-8H/b14-13+
InChIKeyOEJWUDWDWPMBOS-BUHFOSPRSA-N
XLogP2.36
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

diphenyldiazene;hydrofluoride
CID 174857584
bis(diphenyldiazene);uranium;vanadium
CID 158886927
diphenyldiazene;urea
CID 175083568
2-phenyldiazenylanthracene-9,10-dione
CID 88640255
2-(4-phenyldiazenylanilino)ethanesulfonyl fluoride
CID 3111898
cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 159253818
diphenyldiazene;oxalonitrile
CID 174439181
bis(4-phenyldiazenylphenyl) sulfate
CID 174735060
3-phenyldiazenylbenzoic acid
CID 555783
N-chloro-4-phenyldiazenylaniline
CID 88790195
4-phenyldiazenylbenzoic acid
CID 15276
4-[[4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]aniline
CID 71332869

Frequently Asked Questions

What is the IUPAC name of 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione (CID 90841907) is 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione is O=C1C=CC=C(/N=N/c2ccccc2)C1=O.
What is the InChIKey of 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is OEJWUDWDWPMBOS-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-11-8-4-7-10(12(11)16)14-13-9-5-2-1-3-6-9/h1-8H/b14-13+.
What are the key properties of 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione?
3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 212.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 90841907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).