5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde

C9H5BrO3 — CID 169201248

IUPAC5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde
SMILESO=Cc1c(Br)ccc2c1COC2=O
InChIInChI=1S/C9H5BrO3/c10-8-2-1-5-7(6(8)3-11)4-13-9(5)12/h1-3H,4H2
InChIKeyYMFJSJCEVXPGGJ-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.93
Rot. Bonds1

About 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde

5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde (PubChem CID 169201248) has the molecular formula C9H5BrO3 and a molecular weight of 241.04 g/mol. Its IUPAC name is 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde
PubChem CID169201248
Molecular FormulaC9H5BrO3
Molecular Weight241.04 g/mol
Exact Mass239.94
IUPAC Name5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde
SMILESO=Cc1c(Br)ccc2c1COC2=O
InChIInChI=1S/C9H5BrO3/c10-8-2-1-5-7(6(8)3-11)4-13-9(5)12/h1-3H,4H2
InChIKeyYMFJSJCEVXPGGJ-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one
CID 66644089
5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one
CID 158192165
4-(3-bromophenyl)-3H-2-benzofuran-1-one
CID 175207591
6-bromo-5-methyl-3,4-dihydroisochromen-1-one
CID 67517345
6-bromo-5-fluoro-3,4-dihydroisochromen-1-one
CID 71270780
4,5-difluoro-3H-2-benzofuran-1-one
CID 66820048
2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde
CID 77230670
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
5-bromo-3,4-dihydroisochromen-1-one
CID 118407465
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde?
The IUPAC name of 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde (CID 169201248) is 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde is O=Cc1c(Br)ccc2c1COC2=O.
What is the InChIKey of 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde?
The InChIKey is YMFJSJCEVXPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3/c10-8-2-1-5-7(6(8)3-11)4-13-9(5)12/h1-3H,4H2.
What are the key properties of 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde?
5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde has a molecular weight of 241.04 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 169201248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).