2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde

C14H12BrNO2 — CID 87801528

IUPAC2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde
SMILESCOc1cc(C(Br)C=O)ccc1-c1ccccn1
InChIInChI=1S/C14H12BrNO2/c1-18-14-8-10(12(15)9-17)5-6-11(14)13-4-2-3-7-16-13/h2-9,12H,1H3
InChIKeyCYZUXJYCVUCRMK-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.39
Rot. Bonds4

About 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde

2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde (PubChem CID 87801528) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde
PubChem CID87801528
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde
SMILESCOc1cc(C(Br)C=O)ccc1-c1ccccn1
InChIInChI=1S/C14H12BrNO2/c1-18-14-8-10(12(15)9-17)5-6-11(14)13-4-2-3-7-16-13/h2-9,12H,1H3
InChIKeyCYZUXJYCVUCRMK-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde?
The IUPAC name of 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde (CID 87801528) is 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde.
What is the SMILES notation for 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde?
The canonical SMILES for 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde is COc1cc(C(Br)C=O)ccc1-c1ccccn1.
What is the InChIKey of 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde?
The InChIKey is CYZUXJYCVUCRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-18-14-8-10(12(15)9-17)5-6-11(14)13-4-2-3-7-16-13/h2-9,12H,1H3.
What are the key properties of 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde?
2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde has a molecular weight of 306.16 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde is sourced from PubChem (CID 87801528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).