4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid

C8H13N3O4S — CID 23456765

IUPAC4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid
SMILESCC1=C(C)C(N)C=CC1=[N+]=[N-].O=S(=O)(O)O
InChIInChI=1S/C8H11N3.H2O4S/c1-5-6(2)8(11-10)4-3-7(5)9;1-5(2,3)4/h3-4,7H,9H2,1-2H3;(H2,1,2,3,4)
InChIKeyIOAHBYZTJJMGOC-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.24
Rot. Bonds

About 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid

4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid (PubChem CID 23456765) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid.

Molecular Properties

Compound Name4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid
PubChem CID23456765
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid
SMILESCC1=C(C)C(N)C=CC1=[N+]=[N-].O=S(=O)(O)O
InChIInChI=1S/C8H11N3.H2O4S/c1-5-6(2)8(11-10)4-3-7(5)9;1-5(2,3)4/h3-4,7H,9H2,1-2H3;(H2,1,2,3,4)
InChIKeyIOAHBYZTJJMGOC-UHFFFAOYSA-N
XLogP0.24
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.24
H-Bond Donors ≤ 53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine
CID 18183674
4-Diazo-2,3-diethylcyclohexa-2,5-dien-1-amine;sulfuric acid
CID 23456773

Frequently Asked Questions

What is the IUPAC name of 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid?
The IUPAC name of 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid (CID 23456765) is 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid.
What is the SMILES notation for 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid?
The canonical SMILES for 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid is CC1=C(C)C(N)C=CC1=[N+]=[N-].O=S(=O)(O)O.
What is the InChIKey of 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid?
The InChIKey is IOAHBYZTJJMGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3.H2O4S/c1-5-6(2)8(11-10)4-3-7(5)9;1-5(2,3)4/h3-4,7H,9H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid?
4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid has a molecular weight of 247.28 g/mol, XLogP of 0.24, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-2,3-dimethylcyclohexa-2,5-dien-1-amine;sulfuric acid is sourced from PubChem (CID 23456765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).