3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde

C12H12BrNO — CID 174276270

IUPAC3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde
SMILESO=CC1Nc2ccccc2C=C1CCBr
InChIInChI=1S/C12H12BrNO/c13-6-5-10-7-9-3-1-2-4-11(9)14-12(10)8-15/h1-4,7-8,12,14H,5-6H2
InChIKeyCKKXRGPEEJMIRQ-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.85
Rot. Bonds3

About 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde

3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde (PubChem CID 174276270) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde.

Molecular Properties

Compound Name3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde
PubChem CID174276270
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde
SMILESO=CC1Nc2ccccc2C=C1CCBr
InChIInChI=1S/C12H12BrNO/c13-6-5-10-7-9-3-1-2-4-11(9)14-12(10)8-15/h1-4,7-8,12,14H,5-6H2
InChIKeyCKKXRGPEEJMIRQ-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde?
The IUPAC name of 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde (CID 174276270) is 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde.
What is the SMILES notation for 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde?
The canonical SMILES for 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde is O=CC1Nc2ccccc2C=C1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde?
The InChIKey is CKKXRGPEEJMIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-6-5-10-7-9-3-1-2-4-11(9)14-12(10)8-15/h1-4,7-8,12,14H,5-6H2.
What are the key properties of 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde?
3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde has a molecular weight of 266.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1,2-dihydroquinoline-2-carbaldehyde is sourced from PubChem (CID 174276270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).