6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid

C9H11N3O2 — CID 19909418

IUPAC6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)C1C=CC(=[N+]=[N-])C(C(=O)O)=C1
InChIInChI=1S/C9H11N3O2/c1-12(2)6-3-4-8(11-10)7(5-6)9(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyKAODKNYDOXCZML-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.17
Rot. Bonds2

About 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid

6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 19909418) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid
PubChem CID19909418
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)C1C=CC(=[N+]=[N-])C(C(=O)O)=C1
InChIInChI=1S/C9H11N3O2/c1-12(2)6-3-4-8(11-10)7(5-6)9(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyKAODKNYDOXCZML-UHFFFAOYSA-N
XLogP0.17
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
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 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid (CID 19909418) is 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid is CN(C)C1C=CC(=[N+]=[N-])C(C(=O)O)=C1.
What is the InChIKey of 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is KAODKNYDOXCZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-12(2)6-3-4-8(11-10)7(5-6)9(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid?
6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 193.21 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-3-(dimethylamino)cyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 19909418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).