2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one

C7H3Br4NO3 — CID 2724547

IUPAC2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1([N+](=O)[O-])C(Br)=C(Br)C(=O)C(Br)=C1Br
InChIInChI=1S/C7H3Br4NO3/c1-7(12(14)15)5(10)2(8)4(13)3(9)6(7)11/h1H3
InChIKeyKKWDBDVGMIDKLP-UHFFFAOYSA-N
MW468.72 g/mol
LogP3.61
Rot. Bonds1

About 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one

2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one (PubChem CID 2724547) has the molecular formula C7H3Br4NO3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
PubChem CID2724547
Molecular FormulaC7H3Br4NO3
Molecular Weight468.72 g/mol
Exact Mass464.68
IUPAC Name2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1([N+](=O)[O-])C(Br)=C(Br)C(=O)C(Br)=C1Br
InChIInChI=1S/C7H3Br4NO3/c1-7(12(14)15)5(10)2(8)4(13)3(9)6(7)11/h1H3
InChIKeyKKWDBDVGMIDKLP-UHFFFAOYSA-N
XLogP3.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.72
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one (CID 2724547) is 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one is CC1([N+](=O)[O-])C(Br)=C(Br)C(=O)C(Br)=C1Br.
What is the InChIKey of 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one?
The InChIKey is KKWDBDVGMIDKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br4NO3/c1-7(12(14)15)5(10)2(8)4(13)3(9)6(7)11/h1H3.
What are the key properties of 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one?
2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one has a molecular weight of 468.72 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 2724547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).