2-(3-chloro-2-oxopropyl)benzaldehyde

C10H9ClO2 — CID 170836637

IUPAC2-(3-chloro-2-oxopropyl)benzaldehyde
SMILESO=Cc1ccccc1CC(=O)CCl
InChIInChI=1S/C10H9ClO2/c11-6-10(13)5-8-3-1-2-4-9(8)7-12/h1-4,7H,5-6H2
InChIKeyPTKYJGSFDVRXQL-UHFFFAOYSA-N
MW196.63 g/mol
LogP1.85
Rot. Bonds4

About 2-(3-chloro-2-oxopropyl)benzaldehyde

2-(3-chloro-2-oxopropyl)benzaldehyde (PubChem CID 170836637) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 2-(3-chloro-2-oxopropyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-chloro-2-oxopropyl)benzaldehyde
PubChem CID170836637
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name2-(3-chloro-2-oxopropyl)benzaldehyde
SMILESO=Cc1ccccc1CC(=O)CCl
InChIInChI=1S/C10H9ClO2/c11-6-10(13)5-8-3-1-2-4-9(8)7-12/h1-4,7H,5-6H2
InChIKeyPTKYJGSFDVRXQL-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-oxopropyl)benzaldehyde?
The IUPAC name of 2-(3-chloro-2-oxopropyl)benzaldehyde (CID 170836637) is 2-(3-chloro-2-oxopropyl)benzaldehyde.
What is the SMILES notation for 2-(3-chloro-2-oxopropyl)benzaldehyde?
The canonical SMILES for 2-(3-chloro-2-oxopropyl)benzaldehyde is O=Cc1ccccc1CC(=O)CCl.
What is the InChIKey of 2-(3-chloro-2-oxopropyl)benzaldehyde?
The InChIKey is PTKYJGSFDVRXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-6-10(13)5-8-3-1-2-4-9(8)7-12/h1-4,7H,5-6H2.
What are the key properties of 2-(3-chloro-2-oxopropyl)benzaldehyde?
2-(3-chloro-2-oxopropyl)benzaldehyde has a molecular weight of 196.63 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-oxopropyl)benzaldehyde is sourced from PubChem (CID 170836637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).