4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid

C7H6N2O3 — CID 121364737

IUPAC4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=CC(C(=O)O)=C(O)C1
InChIInChI=1S/C7H6N2O3/c8-9-4-1-2-5(7(11)12)6(10)3-4/h1-2,10H,3H2,(H,11,12)
InChIKeyGPOARVJSTGCBPO-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.51
Rot. Bonds1

About 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid

4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 121364737) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID121364737
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=CC(C(=O)O)=C(O)C1
InChIInChI=1S/C7H6N2O3/c8-9-4-1-2-5(7(11)12)6(10)3-4/h1-2,10H,3H2,(H,11,12)
InChIKeyGPOARVJSTGCBPO-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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Related Compounds

3-Diazoavenalumic acid
CID 171904528
1,3-Cyclopentadiene-1-carboxylicacid, 5-diazo-
CID 4669621
p-Diazo-benzoesaure
CID 54138563
Diazocyclopentadien-2-ylcarboxylic acid
CID 137207440
(E)-3-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 177698979
(3-Carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium
CID 170835728
6-Diazocyclohexa-1,3-diene-1-carboxylic acid
CID 19432318
[(4,5-Dicarboxy-6-diazonioiminocyclohexa-2,4-dien-1-ylidene)hydrazinylidene]azanide
CID 23190202
4-Hydrazinylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 67791154
4-Diazo-6-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 87726712
5-Diazocyclohexa-1,3-diene-1,2-dicarboxylic acid
CID 136418146
5-Diazocyclohexa-1,3-diene-1-carboxylic acid
CID 154102924

Frequently Asked Questions

What is the IUPAC name of 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 121364737) is 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid is [N-]=[N+]=C1C=CC(C(=O)O)=C(O)C1.
What is the InChIKey of 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is GPOARVJSTGCBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-9-4-1-2-5(7(11)12)6(10)3-4/h1-2,10H,3H2,(H,11,12).
What are the key properties of 4-diazo-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
4-diazo-2-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-2-hydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 121364737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).