4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde

C14H16BrNO2 — CID 142966953

IUPAC4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde
SMILESCON1CCC(=C(Br)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C14H16BrNO2/c1-18-16-8-6-13(7-9-16)14(15)12-4-2-11(10-17)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyPGMAAMHOWIUWJC-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.26
Rot. Bonds3

About 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde

4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde (PubChem CID 142966953) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde
PubChem CID142966953
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde
SMILESCON1CCC(=C(Br)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C14H16BrNO2/c1-18-16-8-6-13(7-9-16)14(15)12-4-2-11(10-17)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyPGMAAMHOWIUWJC-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde?
The IUPAC name of 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde (CID 142966953) is 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde.
What is the SMILES notation for 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde?
The canonical SMILES for 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde is CON1CCC(=C(Br)c2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde?
The InChIKey is PGMAAMHOWIUWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-18-16-8-6-13(7-9-16)14(15)12-4-2-11(10-17)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde?
4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde has a molecular weight of 310.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(1-methoxypiperidin-4-ylidene)methyl]benzaldehyde is sourced from PubChem (CID 142966953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).