2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide

C6H8Br2N2O2 — CID 70601324

IUPAC2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide
SMILESBr.Br.NC1=C(N)C(=O)C=CC1=O
InChIInChI=1S/C6H6N2O2.2BrH/c7-5-3(9)1-2-4(10)6(5)8;;/h1-2H,7-8H2;2*1H
InChIKeyWGDKFIBIYTWHRY-UHFFFAOYSA-N
MW299.95 g/mol
LogP-0.02
Rot. Bonds

About 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide

2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide (PubChem CID 70601324) has the molecular formula C6H8Br2N2O2 and a molecular weight of 299.95 g/mol. Its IUPAC name is 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide.

Molecular Properties

Compound Name2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide
PubChem CID70601324
Molecular FormulaC6H8Br2N2O2
Molecular Weight299.95 g/mol
Exact Mass297.90
IUPAC Name2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide
SMILESBr.Br.NC1=C(N)C(=O)C=CC1=O
InChIInChI=1S/C6H6N2O2.2BrH/c7-5-3(9)1-2-4(10)6(5)8;;/h1-2H,7-8H2;2*1H
InChIKeyWGDKFIBIYTWHRY-UHFFFAOYSA-N
XLogP-0.02
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.95
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide?
The IUPAC name of 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide (CID 70601324) is 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide.
What is the SMILES notation for 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide?
The canonical SMILES for 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide is Br.Br.NC1=C(N)C(=O)C=CC1=O.
What is the InChIKey of 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide?
The InChIKey is WGDKFIBIYTWHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.2BrH/c7-5-3(9)1-2-4(10)6(5)8;;/h1-2H,7-8H2;2*1H.
What are the key properties of 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide?
2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide has a molecular weight of 299.95 g/mol, XLogP of -0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide is sourced from PubChem (CID 70601324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).