2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde

C10H7ClO3 — CID 77230670

IUPAC2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde
SMILESO=CCc1ccc2c(c1Cl)COC2=O
InChIInChI=1S/C10H7ClO3/c11-9-6(3-4-12)1-2-7-8(9)5-14-10(7)13/h1-2,4H,3,5H2
InChIKeyCYOIIHUSHXXBMG-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.75
Rot. Bonds2

About 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde

2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde (PubChem CID 77230670) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde
PubChem CID77230670
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde
SMILESO=CCc1ccc2c(c1Cl)COC2=O
InChIInChI=1S/C10H7ClO3/c11-9-6(3-4-12)1-2-7-8(9)5-14-10(7)13/h1-2,4H,3,5H2
InChIKeyCYOIIHUSHXXBMG-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde?
The IUPAC name of 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde (CID 77230670) is 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde.
What is the SMILES notation for 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde?
The canonical SMILES for 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde is O=CCc1ccc2c(c1Cl)COC2=O.
What is the InChIKey of 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde?
The InChIKey is CYOIIHUSHXXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3/c11-9-6(3-4-12)1-2-7-8(9)5-14-10(7)13/h1-2,4H,3,5H2.
What are the key properties of 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde?
2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde has a molecular weight of 210.62 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-oxo-3H-2-benzofuran-5-yl)acetaldehyde is sourced from PubChem (CID 77230670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).