4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid

C14H12N2O4 — CID 141085940

IUPAC4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CCC(/N=N/c2ccccc2)(C(=O)O)C=C1
InChIInChI=1S/C14H12N2O4/c17-12(18)10-6-8-14(9-7-10,13(19)20)16-15-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)(H,19,20)/b16-15+
InChIKeyXDKICQJVOKGMSD-FOCLMDBBSA-N
MW272.26 g/mol
LogP2.56
Rot. Bonds4

About 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid

4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 141085940) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID141085940
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CCC(/N=N/c2ccccc2)(C(=O)O)C=C1
InChIInChI=1S/C14H12N2O4/c17-12(18)10-6-8-14(9-7-10,13(19)20)16-15-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)(H,19,20)/b16-15+
InChIKeyXDKICQJVOKGMSD-FOCLMDBBSA-N
XLogP2.56
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 141231379
bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905
diphenyldiazene;urea
CID 175083568
4-phenyldiazenylbenzoic acid
CID 15276
4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 150621406
4-phenyldiazenylcyclohexa-1,5-diene-1,4-diamine;hydrochloride
CID 160755831
1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone
CID 70596613
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 69345093
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183

Frequently Asked Questions

What is the IUPAC name of 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 141085940) is 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid is O=C(O)C1=CCC(/N=N/c2ccccc2)(C(=O)O)C=C1.
What is the InChIKey of 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is XDKICQJVOKGMSD-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-12(18)10-6-8-14(9-7-10,13(19)20)16-15-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)(H,19,20)/b16-15+.
What are the key properties of 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 141085940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).