4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid

C7H6N2O3 — CID 87726712

IUPAC4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=C(O)C(C(=O)O)=CC1
InChIInChI=1S/C7H6N2O3/c8-9-4-1-2-5(7(11)12)6(10)3-4/h2-3,10H,1H2,(H,11,12)
InChIKeyRIJRANHCFPLWLY-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.51
Rot. Bonds1

About 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid

4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 87726712) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID87726712
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=C(O)C(C(=O)O)=CC1
InChIInChI=1S/C7H6N2O3/c8-9-4-1-2-5(7(11)12)6(10)3-4/h2-3,10H,1H2,(H,11,12)
InChIKeyRIJRANHCFPLWLY-UHFFFAOYSA-N
XLogP0.51
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 87726712) is 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid is [N-]=[N+]=C1C=C(O)C(C(=O)O)=CC1.
What is the InChIKey of 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is RIJRANHCFPLWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-9-4-1-2-5(7(11)12)6(10)3-4/h2-3,10H,1H2,(H,11,12).
What are the key properties of 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 166.14 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 87726712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).