(2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde

C8H8BrNO — CID 146197547

IUPAC(2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde
SMILESCc1ccc([C@H](Br)C=O)nc1
InChIInChI=1S/C8H8BrNO/c1-6-2-3-8(10-4-6)7(9)5-11/h2-5,7H,1H3/t7-/m1/s1
InChIKeyJSZRCMISYZHITB-SSDOTTSWSA-N
MW214.06 g/mol
LogP2.02
Rot. Bonds2

About (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde

(2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde (PubChem CID 146197547) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde
PubChem CID146197547
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name(2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde
SMILESCc1ccc([C@H](Br)C=O)nc1
InChIInChI=1S/C8H8BrNO/c1-6-2-3-8(10-4-6)7(9)5-11/h2-5,7H,1H3/t7-/m1/s1
InChIKeyJSZRCMISYZHITB-SSDOTTSWSA-N
XLogP2.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 52.02
H-Bond Donors ≤ 50
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 (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde (CID 146197547) is (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde is Cc1ccc([C@H](Br)C=O)nc1.
What is the InChIKey of (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde?
The InChIKey is JSZRCMISYZHITB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H8BrNO/c1-6-2-3-8(10-4-6)7(9)5-11/h2-5,7H,1H3/t7-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde?
(2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde has a molecular weight of 214.06 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde is sourced from PubChem (CID 146197547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).