2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde

C14H12BrNO2 — CID 88698167

IUPAC2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde
SMILESCOc1ccc(C(Br)(C=O)c2ccncc2)cc1
InChIInChI=1S/C14H12BrNO2/c1-18-13-4-2-11(3-5-13)14(15,10-17)12-6-8-16-9-7-12/h2-10H,1H3
InChIKeySSCDRLKXRIINJN-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.93
Rot. Bonds4

About 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde

2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde (PubChem CID 88698167) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde
PubChem CID88698167
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde
SMILESCOc1ccc(C(Br)(C=O)c2ccncc2)cc1
InChIInChI=1S/C14H12BrNO2/c1-18-13-4-2-11(3-5-13)14(15,10-17)12-6-8-16-9-7-12/h2-10H,1H3
InChIKeySSCDRLKXRIINJN-UHFFFAOYSA-N
XLogP2.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.93
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'}

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Related Compounds

2-bromo-2-(4-methoxyphenyl)-2-pyridin-3-ylacetaldehyde;hydrobromide
CID 87970212
2-chloro-2-(4-methoxyphenyl)propanal
CID 174937779
N-[2-(4-methoxyphenyl)propan-2-yl]pyridine-4-carboxamide
CID 110444865
CID 102373172
CID 102373172
CID 159103902
CID 159103902
4-[1,2,2-tris(4-methoxyphenyl)ethenyl]pyridine
CID 121329846
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
(2S)-2-(4-methoxyphenyl)-1-pyridin-4-ylbutan-2-ol
CID 125493756
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
4-methoxybenzoic acid;pyridine
CID 174860408
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrobromide
CID 156593877
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde?
The IUPAC name of 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde (CID 88698167) is 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde.
What is the SMILES notation for 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde?
The canonical SMILES for 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde is COc1ccc(C(Br)(C=O)c2ccncc2)cc1.
What is the InChIKey of 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde?
The InChIKey is SSCDRLKXRIINJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-18-13-4-2-11(3-5-13)14(15,10-17)12-6-8-16-9-7-12/h2-10H,1H3.
What are the key properties of 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde?
2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde has a molecular weight of 306.16 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-methoxyphenyl)-2-pyridin-4-ylacetaldehyde is sourced from PubChem (CID 88698167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).