2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde

C12H11ClO2 — CID 54021692

IUPAC2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde
SMILESO=CCC1CCc2c(Cl)cccc2C1=O
InChIInChI=1S/C12H11ClO2/c13-11-3-1-2-10-9(11)5-4-8(6-7-14)12(10)15/h1-3,7-8H,4-6H2
InChIKeyKZIYHBOERCULMC-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.67
Rot. Bonds2

About 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde

2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde (PubChem CID 54021692) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde
PubChem CID54021692
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde
SMILESO=CCC1CCc2c(Cl)cccc2C1=O
InChIInChI=1S/C12H11ClO2/c13-11-3-1-2-10-9(11)5-4-8(6-7-14)12(10)15/h1-3,7-8H,4-6H2
InChIKeyKZIYHBOERCULMC-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde?
The IUPAC name of 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde (CID 54021692) is 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde.
What is the SMILES notation for 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde?
The canonical SMILES for 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde is O=CCC1CCc2c(Cl)cccc2C1=O.
What is the InChIKey of 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde?
The InChIKey is KZIYHBOERCULMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c13-11-3-1-2-10-9(11)5-4-8(6-7-14)12(10)15/h1-3,7-8H,4-6H2.
What are the key properties of 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde?
2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde has a molecular weight of 222.67 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde is sourced from PubChem (CID 54021692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).