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

C7H4Br2O2 — CID 54165821

IUPAC2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C=C(Br)C1=O
InChIInChI=1S/C7H4Br2O2/c1-3-6(9)5(10)2-4(8)7(3)11/h2H,1H3
InChIKeyOROGZEOVWRCDHQ-UHFFFAOYSA-N
MW279.91 g/mol
LogP2.09
Rot. Bonds

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

2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 54165821) has the molecular formula C7H4Br2O2 and a molecular weight of 279.91 g/mol. Its IUPAC name is 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID54165821
Molecular FormulaC7H4Br2O2
Molecular Weight279.91 g/mol
Exact Mass277.86
IUPAC Name2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C=C(Br)C1=O
InChIInChI=1S/C7H4Br2O2/c1-3-6(9)5(10)2-4(8)7(3)11/h2H,1H3
InChIKeyOROGZEOVWRCDHQ-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.91
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione (CID 54165821) is 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione is CC1=C(Br)C(=O)C=C(Br)C1=O.
What is the InChIKey of 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OROGZEOVWRCDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2O2/c1-3-6(9)5(10)2-4(8)7(3)11/h2H,1H3.
What are the key properties of 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione?
2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 279.91 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54165821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).