2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

C14H12N2O4 — CID 70565785

IUPAC2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC=CC=C1/N=N/c1ccccc1
InChIInChI=1S/C14H12N2O4/c17-12(18)14(13(19)20)9-5-4-8-11(14)16-15-10-6-2-1-3-7-10/h1-8H,9H2,(H,17,18)(H,19,20)/b16-15+
InChIKeyHKQNPMXNHDOFAI-FOCLMDBBSA-N
MW272.26 g/mol
LogP2.77
Rot. Bonds4

About 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 70565785) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID70565785
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC=CC=C1/N=N/c1ccccc1
InChIInChI=1S/C14H12N2O4/c17-12(18)14(13(19)20)9-5-4-8-11(14)16-15-10-6-2-1-3-7-10/h1-8H,9H2,(H,17,18)(H,19,20)/b16-15+
InChIKeyHKQNPMXNHDOFAI-FOCLMDBBSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 70565785) is 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC=CC=C1/N=N/c1ccccc1.
What is the InChIKey of 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is HKQNPMXNHDOFAI-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-12(18)14(13(19)20)9-5-4-8-11(14)16-15-10-6-2-1-3-7-10/h1-8H,9H2,(H,17,18)(H,19,20)/b16-15+.
What are the key properties of 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 70565785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).