1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid

C7H9N3O2 — CID 154197002

IUPAC1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESN/N=N/C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C7H9N3O2/c8-10-9-7(6(11)12)4-2-1-3-5-7/h1-4H,5H2,(H2,8,9)(H,11,12)
InChIKeySSBMWDHKMFNFCB-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.65
Rot. Bonds2

About 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid

1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154197002) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154197002
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESN/N=N/C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C7H9N3O2/c8-10-9-7(6(11)12)4-2-1-3-5-7/h1-4H,5H2,(H2,8,9)(H,11,12)
InChIKeySSBMWDHKMFNFCB-UHFFFAOYSA-N
XLogP0.65
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide
CID 142649289
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
(1-aminocyclohexa-2,4-dien-1-yl)urea
CID 21247398
1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 141023556
2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
CID 151519644
1-cyanocyclohexa-2,4-diene-1-carbonyl chloride
CID 146635551
1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid
CID 175775903
5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 159660797
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
cyclohexa-2,4-diene-1,1-diamine;tetrahydrochloride
CID 19421136
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894

Frequently Asked Questions

What is the IUPAC name of 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 154197002) is 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid is N/N=N/C1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SSBMWDHKMFNFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c8-10-9-7(6(11)12)4-2-1-3-5-7/h1-4H,5H2,(H2,8,9)(H,11,12).
What are the key properties of 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid?
1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 167.17 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154197002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).