2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde

C10H5BrO3 — CID 174746611

IUPAC2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1oc(Br)c2ccccc12
InChIInChI=1S/C10H5BrO3/c11-10-7-4-2-1-3-6(7)9(14-10)8(13)5-12/h1-5H
InChIKeyXKMUEMHMIBACKI-UHFFFAOYSA-N
MW253.05 g/mol
LogP2.58
Rot. Bonds2

About 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde

2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde (PubChem CID 174746611) has the molecular formula C10H5BrO3 and a molecular weight of 253.05 g/mol. Its IUPAC name is 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde
PubChem CID174746611
Molecular FormulaC10H5BrO3
Molecular Weight253.05 g/mol
Exact Mass251.94
IUPAC Name2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1oc(Br)c2ccccc12
InChIInChI=1S/C10H5BrO3/c11-10-7-4-2-1-3-6(7)9(14-10)8(13)5-12/h1-5H
InChIKeyXKMUEMHMIBACKI-UHFFFAOYSA-N
XLogP2.58
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-benzofuran-1-carboxylic acid
CID 67796835
2-(4-hydroxynaphthalen-1-yl)-2-oxoacetaldehyde
CID 174414961
1-(4-bromonaphthalen-1-yl)prop-2-en-1-one
CID 103522544
3-methyl-2-benzofuran-1-carboxylic acid
CID 53435118
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
2-oxo-2-pentacen-6-ylacetaldehyde
CID 87834317
2-(4,7-difluoro-2-benzofuran-1-yl)-2-oxoacetaldehyde
CID 174657316
2-oxaldehydoylbenzamide
CID 146295366
phenacylidenetungsten
CID 139264471
2-carboxy-1-benzofuran-3-olate
CID 54715094
2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
CID 39233469
1-bromonaphthalene;formic acid
CID 174427536

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde (CID 174746611) is 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde is O=CC(=O)c1oc(Br)c2ccccc12.
What is the InChIKey of 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The InChIKey is XKMUEMHMIBACKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrO3/c11-10-7-4-2-1-3-6(7)9(14-10)8(13)5-12/h1-5H.
What are the key properties of 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde?
2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde has a molecular weight of 253.05 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-benzofuran-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174746611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).