1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid

C13H12N2O3 — CID 139908293

IUPAC1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C13H12N2O3/c16-12(17)13(18)8-6-11(7-9-13)15-14-10-4-2-1-3-5-10/h1-8,18H,9H2,(H,16,17)/b15-14+
InChIKeyDIIVDKKDFATABE-CCEZHUSRSA-N
MW244.25 g/mol
LogP2.43
Rot. Bonds3

About 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid

1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 139908293) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID139908293
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C13H12N2O3/c16-12(17)13(18)8-6-11(7-9-13)15-14-10-4-2-1-3-5-10/h1-8,18H,9H2,(H,16,17)/b15-14+
InChIKeyDIIVDKKDFATABE-CCEZHUSRSA-N
XLogP2.43
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid (CID 139908293) is 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(O)C=CC(/N=N/c2ccccc2)=CC1.
What is the InChIKey of 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DIIVDKKDFATABE-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-12(17)13(18)8-6-11(7-9-13)15-14-10-4-2-1-3-5-10/h1-8,18H,9H2,(H,16,17)/b15-14+.
What are the key properties of 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid?
1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-phenyldiazenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 139908293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).