2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide

C8H8BrNO3 — CID 74051425

IUPAC2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
SMILESNC(=O)CC1(O)C=CC(=O)C(Br)=C1
InChIInChI=1S/C8H8BrNO3/c9-5-3-8(13,4-7(10)12)2-1-6(5)11/h1-3,13H,4H2,(H2,10,12)
InChIKeyIKAYLXNAYBFVMC-UHFFFAOYSA-N
MW246.06 g/mol
LogP0.01
Rot. Bonds2

About 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide

2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide (PubChem CID 74051425) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
PubChem CID74051425
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
SMILESNC(=O)CC1(O)C=CC(=O)C(Br)=C1
InChIInChI=1S/C8H8BrNO3/c9-5-3-8(13,4-7(10)12)2-1-6(5)11/h1-3,13H,4H2,(H2,10,12)
InChIKeyIKAYLXNAYBFVMC-UHFFFAOYSA-N
XLogP0.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 50.01
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-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide?
The IUPAC name of 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide (CID 74051425) is 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide?
The canonical SMILES for 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide is NC(=O)CC1(O)C=CC(=O)C(Br)=C1.
What is the InChIKey of 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide?
The InChIKey is IKAYLXNAYBFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c9-5-3-8(13,4-7(10)12)2-1-6(5)11/h1-3,13H,4H2,(H2,10,12).
What are the key properties of 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide?
2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide has a molecular weight of 246.06 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide is sourced from PubChem (CID 74051425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).