2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde

C14H16BrNO2 — CID 174302438

IUPAC2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde
SMILESCc1ccc(C2NCCCC2C(=O)C=O)cc1Br
InChIInChI=1S/C14H16BrNO2/c1-9-4-5-10(7-12(9)15)14-11(13(18)8-17)3-2-6-16-14/h4-5,7-8,11,14,16H,2-3,6H2,1H3
InChIKeyBIAIZXFYFOKAJN-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.57
Rot. Bonds3

About 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde

2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde (PubChem CID 174302438) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde
PubChem CID174302438
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde
SMILESCc1ccc(C2NCCCC2C(=O)C=O)cc1Br
InChIInChI=1S/C14H16BrNO2/c1-9-4-5-10(7-12(9)15)14-11(13(18)8-17)3-2-6-16-14/h4-5,7-8,11,14,16H,2-3,6H2,1H3
InChIKeyBIAIZXFYFOKAJN-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde (CID 174302438) is 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde is Cc1ccc(C2NCCCC2C(=O)C=O)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde?
The InChIKey is BIAIZXFYFOKAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9-4-5-10(7-12(9)15)14-11(13(18)8-17)3-2-6-16-14/h4-5,7-8,11,14,16H,2-3,6H2,1H3.
What are the key properties of 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde?
2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde has a molecular weight of 310.19 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methylphenyl)piperidin-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174302438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).