2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione

C6HBr2NO4 — CID 154116675

IUPAC2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Br)C(=O)C([N+](=O)[O-])=C1Br
InChIInChI=1S/C6HBr2NO4/c7-2-1-3(10)4(8)5(6(2)11)9(12)13/h1H
InChIKeyKINWFVVJPIKLKZ-UHFFFAOYSA-N
MW310.89 g/mol
LogP1.30
Rot. Bonds1

About 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione

2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione (PubChem CID 154116675) has the molecular formula C6HBr2NO4 and a molecular weight of 310.89 g/mol. Its IUPAC name is 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione
PubChem CID154116675
Molecular FormulaC6HBr2NO4
Molecular Weight310.89 g/mol
Exact Mass308.83
IUPAC Name2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Br)C(=O)C([N+](=O)[O-])=C1Br
InChIInChI=1S/C6HBr2NO4/c7-2-1-3(10)4(8)5(6(2)11)9(12)13/h1H
InChIKeyKINWFVVJPIKLKZ-UHFFFAOYSA-N
XLogP1.30
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione (CID 154116675) is 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione is O=C1C=C(Br)C(=O)C([N+](=O)[O-])=C1Br.
What is the InChIKey of 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione?
The InChIKey is KINWFVVJPIKLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2NO4/c7-2-1-3(10)4(8)5(6(2)11)9(12)13/h1H.
What are the key properties of 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione?
2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione has a molecular weight of 310.89 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 154116675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).