6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

C14H12N2O6 — CID 69345093

IUPAC6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=C(/N=N/c2ccccc2)C=CC1(O)O
InChIInChI=1S/C14H12N2O6/c17-11(18)13(12(19)20)8-10(6-7-14(13,21)22)16-15-9-4-2-1-3-5-9/h1-8,21-22H,(H,17,18)(H,19,20)/b16-15+
InChIKeyMVTNWEZWFNFVFE-FOCLMDBBSA-N
MW304.26 g/mol
LogP1.06
Rot. Bonds4

About 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 69345093) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID69345093
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=C(/N=N/c2ccccc2)C=CC1(O)O
InChIInChI=1S/C14H12N2O6/c17-11(18)13(12(19)20)8-10(6-7-14(13,21)22)16-15-9-4-2-1-3-5-9/h1-8,21-22H,(H,17,18)(H,19,20)/b16-15+
InChIKeyMVTNWEZWFNFVFE-FOCLMDBBSA-N
XLogP1.06
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 69345093) is 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)C=C(/N=N/c2ccccc2)C=CC1(O)O.
What is the InChIKey of 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is MVTNWEZWFNFVFE-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-11(18)13(12(19)20)8-10(6-7-14(13,21)22)16-15-9-4-2-1-3-5-9/h1-8,21-22H,(H,17,18)(H,19,20)/b16-15+.
What are the key properties of 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 304.26 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 69345093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).