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

C8H7BrClNO3 — CID 23425144

IUPAC2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide
SMILESNC(=O)C[C@]1(O)C=C(Cl)C(=O)C(Br)=C1
InChIInChI=1S/C8H7BrClNO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)/t8-/m1/s1
InChIKeyWEGHCYCIGZFPLF-MRVPVSSYSA-N
MW280.51 g/mol
LogP0.58
Rot. Bonds2

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

2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide (PubChem CID 23425144) has the molecular formula C8H7BrClNO3 and a molecular weight of 280.51 g/mol. Its IUPAC name is 2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide
PubChem CID23425144
Molecular FormulaC8H7BrClNO3
Molecular Weight280.51 g/mol
Exact Mass278.93
IUPAC Name2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide
SMILESNC(=O)C[C@]1(O)C=C(Cl)C(=O)C(Br)=C1
InChIInChI=1S/C8H7BrClNO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)/t8-/m1/s1
InChIKeyWEGHCYCIGZFPLF-MRVPVSSYSA-N
XLogP0.58
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 50.58
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-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
The IUPAC name of 2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide (CID 23425144) is 2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide.
What is the SMILES notation for 2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
The canonical SMILES for 2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide is NC(=O)C[C@]1(O)C=C(Cl)C(=O)C(Br)=C1.
What is the InChIKey of 2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
The InChIKey is WEGHCYCIGZFPLF-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H7BrClNO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)/t8-/m1/s1.
What are the key properties of 2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide?
2-[(1S)-3-bromo-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide has a molecular weight of 280.51 g/mol, XLogP of 0.58, 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-5-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]acetamide is sourced from PubChem (CID 23425144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).