3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal

C13H12Cl2O3 — CID 57153399

IUPAC3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal
SMILESO=CC(=O)Cc1ccc(OCC2CC2(Cl)Cl)cc1
InChIInChI=1S/C13H12Cl2O3/c14-13(15)6-10(13)8-18-12-3-1-9(2-4-12)5-11(17)7-16/h1-4,7,10H,5-6,8H2
InChIKeyQMWCJMIKWGZORV-UHFFFAOYSA-N
MW287.14 g/mol
LogP2.57
Rot. Bonds6

About 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal

3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal (PubChem CID 57153399) has the molecular formula C13H12Cl2O3 and a molecular weight of 287.14 g/mol. Its IUPAC name is 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal.

Molecular Properties

Compound Name3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal
PubChem CID57153399
Molecular FormulaC13H12Cl2O3
Molecular Weight287.14 g/mol
Exact Mass286.02
IUPAC Name3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal
SMILESO=CC(=O)Cc1ccc(OCC2CC2(Cl)Cl)cc1
InChIInChI=1S/C13H12Cl2O3/c14-13(15)6-10(13)8-18-12-3-1-9(2-4-12)5-11(17)7-16/h1-4,7,10H,5-6,8H2
InChIKeyQMWCJMIKWGZORV-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal?
The IUPAC name of 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal (CID 57153399) is 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal.
What is the SMILES notation for 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal?
The canonical SMILES for 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal is O=CC(=O)Cc1ccc(OCC2CC2(Cl)Cl)cc1.
What is the InChIKey of 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal?
The InChIKey is QMWCJMIKWGZORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O3/c14-13(15)6-10(13)8-18-12-3-1-9(2-4-12)5-11(17)7-16/h1-4,7,10H,5-6,8H2.
What are the key properties of 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal?
3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal has a molecular weight of 287.14 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal is sourced from PubChem (CID 57153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).