5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde

C8H7BrO3 — CID 175521139

IUPAC5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC=C(Br)C(=O)C1C=O
InChIInChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)8(11)5(7)4-10/h2-5H,1H3
InChIKeyPCETXBNDCKXHBP-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.19
Rot. Bonds2

About 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde

5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 175521139) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID175521139
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC=C(Br)C(=O)C1C=O
InChIInChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)8(11)5(7)4-10/h2-5H,1H3
InChIKeyPCETXBNDCKXHBP-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde (CID 175521139) is 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde is COC1=CC=C(Br)C(=O)C1C=O.
What is the InChIKey of 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is PCETXBNDCKXHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)8(11)5(7)4-10/h2-5H,1H3.
What are the key properties of 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde?
5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 231.04 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 175521139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).