2-bromo-5-diazocyclohexa-1,3-diene

C6H5BrN2 — CID 54400826

IUPAC2-bromo-5-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(Br)=CC1
InChIInChI=1S/C6H5BrN2/c7-5-1-3-6(9-8)4-2-5/h1-3H,4H2
InChIKeyVNHQEGLPYQLDCV-UHFFFAOYSA-N
MW185.02 g/mol
LogP1.90
Rot. Bonds

About 2-bromo-5-diazocyclohexa-1,3-diene

2-bromo-5-diazocyclohexa-1,3-diene (PubChem CID 54400826) has the molecular formula C6H5BrN2 and a molecular weight of 185.02 g/mol. Its IUPAC name is 2-bromo-5-diazocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-diazocyclohexa-1,3-diene
PubChem CID54400826
Molecular FormulaC6H5BrN2
Molecular Weight185.02 g/mol
Exact Mass183.96
IUPAC Name2-bromo-5-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(Br)=CC1
InChIInChI=1S/C6H5BrN2/c7-5-1-3-6(9-8)4-2-5/h1-3H,4H2
InChIKeyVNHQEGLPYQLDCV-UHFFFAOYSA-N
XLogP1.90
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.02
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-bromo-5-diazocyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-diazocyclohexa-1,3-diene (CID 54400826) is 2-bromo-5-diazocyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-diazocyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-diazocyclohexa-1,3-diene is [N-]=[N+]=C1C=CC(Br)=CC1.
What is the InChIKey of 2-bromo-5-diazocyclohexa-1,3-diene?
The InChIKey is VNHQEGLPYQLDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2/c7-5-1-3-6(9-8)4-2-5/h1-3H,4H2.
What are the key properties of 2-bromo-5-diazocyclohexa-1,3-diene?
2-bromo-5-diazocyclohexa-1,3-diene has a molecular weight of 185.02 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-diazocyclohexa-1,3-diene is sourced from PubChem (CID 54400826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).