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

C8H8BrNO3 — CID 23425145

IUPAC2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide
SMILESNC(=O)C[C@]1(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)/t8-/m0/s1
InChIKeyIKAYLXNAYBFVMC-QMMMGPOBSA-N
MW246.06 g/mol
LogP0.01
Rot. Bonds2

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

2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide (PubChem CID 23425145) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide
PubChem CID23425145
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide
SMILESNC(=O)C[C@]1(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)/t8-/m0/s1
InChIKeyIKAYLXNAYBFVMC-QMMMGPOBSA-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-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
The IUPAC name of 2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide (CID 23425145) is 2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide.
What is the SMILES notation for 2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
The canonical SMILES for 2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide is NC(=O)C[C@]1(O)C=CC(=O)C(Br)=C1.
What is the InChIKey of 2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
The InChIKey is IKAYLXNAYBFVMC-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of 2-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
2-[(1S)-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-[(1S)-3-bromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide is sourced from PubChem (CID 23425145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).