2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide

C9H9Br2NO3 — CID 177314268

IUPAC2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide
SMILESCNC(=O)CC1(O)C=C(Br)C(=O)C(Br)=C1
InChIInChI=1S/C9H9Br2NO3/c1-12-7(13)4-9(15)2-5(10)8(14)6(11)3-9/h2-3,15H,4H2,1H3,(H,12,13)
InChIKeyHJXPRSBFEFPXBN-UHFFFAOYSA-N
MW338.98 g/mol
LogP0.99
Rot. Bonds2

About 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide

2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide (PubChem CID 177314268) has the molecular formula C9H9Br2NO3 and a molecular weight of 338.98 g/mol. Its IUPAC name is 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide
PubChem CID177314268
Molecular FormulaC9H9Br2NO3
Molecular Weight338.98 g/mol
Exact Mass336.89
IUPAC Name2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide
SMILESCNC(=O)CC1(O)C=C(Br)C(=O)C(Br)=C1
InChIInChI=1S/C9H9Br2NO3/c1-12-7(13)4-9(15)2-5(10)8(14)6(11)3-9/h2-3,15H,4H2,1H3,(H,12,13)
InChIKeyHJXPRSBFEFPXBN-UHFFFAOYSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.98
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide?
The IUPAC name of 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide (CID 177314268) is 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide is CNC(=O)CC1(O)C=C(Br)C(=O)C(Br)=C1.
What is the InChIKey of 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide?
The InChIKey is HJXPRSBFEFPXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO3/c1-12-7(13)4-9(15)2-5(10)8(14)6(11)3-9/h2-3,15H,4H2,1H3,(H,12,13).
What are the key properties of 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide?
2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide has a molecular weight of 338.98 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-methylacetamide is sourced from PubChem (CID 177314268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).