5,6-dibromo-5-nitrosocyclohexa-1,3-diene

C6H5Br2NO — CID 87551950

IUPAC5,6-dibromo-5-nitrosocyclohexa-1,3-diene
SMILESO=NC1(Br)C=CC=CC1Br
InChIInChI=1S/C6H5Br2NO/c7-5-3-1-2-4-6(5,8)9-10/h1-5H
InChIKeyDGUMAUNJZFUOGW-UHFFFAOYSA-N
MW266.92 g/mol
LogP2.73
Rot. Bonds1

About 5,6-dibromo-5-nitrosocyclohexa-1,3-diene

5,6-dibromo-5-nitrosocyclohexa-1,3-diene (PubChem CID 87551950) has the molecular formula C6H5Br2NO and a molecular weight of 266.92 g/mol. Its IUPAC name is 5,6-dibromo-5-nitrosocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dibromo-5-nitrosocyclohexa-1,3-diene
PubChem CID87551950
Molecular FormulaC6H5Br2NO
Molecular Weight266.92 g/mol
Exact Mass264.87
IUPAC Name5,6-dibromo-5-nitrosocyclohexa-1,3-diene
SMILESO=NC1(Br)C=CC=CC1Br
InChIInChI=1S/C6H5Br2NO/c7-5-3-1-2-4-6(5,8)9-10/h1-5H
InChIKeyDGUMAUNJZFUOGW-UHFFFAOYSA-N
XLogP2.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.92
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-5-nitrosocyclohexa-1,3-diene?
The IUPAC name of 5,6-dibromo-5-nitrosocyclohexa-1,3-diene (CID 87551950) is 5,6-dibromo-5-nitrosocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dibromo-5-nitrosocyclohexa-1,3-diene?
The canonical SMILES for 5,6-dibromo-5-nitrosocyclohexa-1,3-diene is O=NC1(Br)C=CC=CC1Br.
What is the InChIKey of 5,6-dibromo-5-nitrosocyclohexa-1,3-diene?
The InChIKey is DGUMAUNJZFUOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO/c7-5-3-1-2-4-6(5,8)9-10/h1-5H.
What are the key properties of 5,6-dibromo-5-nitrosocyclohexa-1,3-diene?
5,6-dibromo-5-nitrosocyclohexa-1,3-diene has a molecular weight of 266.92 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-5-nitrosocyclohexa-1,3-diene is sourced from PubChem (CID 87551950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).