cyclohexa-2,5-diene-1,4-diimine;hydrobromide

C6H7BrN2 — CID 21388002

IUPACcyclohexa-2,5-diene-1,4-diimine;hydrobromide
SMILESBr.[H]N=C1C=CC(=N[H])C=C1
InChIInChI=1S/C6H6N2.BrH/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;1H/b7-5-,8-6+;
InChIKeyOTMGZHFDTNANSV-KHCQPJBVSA-N
MW187.04 g/mol
LogP1.73
Rot. Bonds

About cyclohexa-2,5-diene-1,4-diimine;hydrobromide

cyclohexa-2,5-diene-1,4-diimine;hydrobromide (PubChem CID 21388002) has the molecular formula C6H7BrN2 and a molecular weight of 187.04 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-diimine;hydrobromide.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-diimine;hydrobromide
PubChem CID21388002
Molecular FormulaC6H7BrN2
Molecular Weight187.04 g/mol
Exact Mass185.98
IUPAC Namecyclohexa-2,5-diene-1,4-diimine;hydrobromide
SMILESBr.[H]N=C1C=CC(=N[H])C=C1
InChIInChI=1S/C6H6N2.BrH/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;1H/b7-5-,8-6+;
InChIKeyOTMGZHFDTNANSV-KHCQPJBVSA-N
XLogP1.73
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.04
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-diimine;hydrobromide?
The IUPAC name of cyclohexa-2,5-diene-1,4-diimine;hydrobromide (CID 21388002) is cyclohexa-2,5-diene-1,4-diimine;hydrobromide.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-diimine;hydrobromide?
The canonical SMILES for cyclohexa-2,5-diene-1,4-diimine;hydrobromide is Br.[H]N=C1C=CC(=N[H])C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-diimine;hydrobromide?
The InChIKey is OTMGZHFDTNANSV-KHCQPJBVSA-N. The full InChI is InChI=1S/C6H6N2.BrH/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;1H/b7-5-,8-6+;.
What are the key properties of cyclohexa-2,5-diene-1,4-diimine;hydrobromide?
cyclohexa-2,5-diene-1,4-diimine;hydrobromide has a molecular weight of 187.04 g/mol, XLogP of 1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-diimine;hydrobromide is sourced from PubChem (CID 21388002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).