2-bromo-2-pyridin-3-ylpropanal

C8H8BrNO — CID 174678560

IUPAC2-bromo-2-pyridin-3-ylpropanal
SMILESCC(Br)(C=O)c1cccnc1
InChIInChI=1S/C8H8BrNO/c1-8(9,6-11)7-3-2-4-10-5-7/h2-6H,1H3
InChIKeyTXAGHPZZSNNFNQ-UHFFFAOYSA-N
MW214.06 g/mol
LogP1.89
Rot. Bonds2

About 2-bromo-2-pyridin-3-ylpropanal

2-bromo-2-pyridin-3-ylpropanal (PubChem CID 174678560) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 2-bromo-2-pyridin-3-ylpropanal.

Molecular Properties

Compound Name2-bromo-2-pyridin-3-ylpropanal
PubChem CID174678560
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name2-bromo-2-pyridin-3-ylpropanal
SMILESCC(Br)(C=O)c1cccnc1
InChIInChI=1S/C8H8BrNO/c1-8(9,6-11)7-3-2-4-10-5-7/h2-6H,1H3
InChIKeyTXAGHPZZSNNFNQ-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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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Related Compounds

2-bromo-2-(4-methoxyphenyl)-2-pyridin-3-ylacetaldehyde;hydrobromide
CID 87970212
3-(1-bromo-1-pyridin-3-ylpropyl)pyridine
CID 175286517
methyl 2-bromo-2-pyridin-3-ylpropanoate
CID 22902516
2-pyridin-3-ylpropane-2-sulfinic acid
CID 174709525
(3R)-3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 7200717
3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 4912937
2-methyl-2-pyridin-3-ylpropane-1,3-diol
CID 130130273
3-tert-butylpyridine;ethane;bis(tritide);tritiomethane;tris(vanadium)
CID 158198593
3-[2-(disulfanyl)propan-2-yl]pyridine
CID 152951842
tripyridin-3-ylmethanol
CID 177395677
N-(chloromethyl)-2-methyl-2-pyridin-3-ylpropan-1-amine
CID 115263711
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-pyridin-3-ylpropanal?
The IUPAC name of 2-bromo-2-pyridin-3-ylpropanal (CID 174678560) is 2-bromo-2-pyridin-3-ylpropanal.
What is the SMILES notation for 2-bromo-2-pyridin-3-ylpropanal?
The canonical SMILES for 2-bromo-2-pyridin-3-ylpropanal is CC(Br)(C=O)c1cccnc1.
What is the InChIKey of 2-bromo-2-pyridin-3-ylpropanal?
The InChIKey is TXAGHPZZSNNFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c1-8(9,6-11)7-3-2-4-10-5-7/h2-6H,1H3.
What are the key properties of 2-bromo-2-pyridin-3-ylpropanal?
2-bromo-2-pyridin-3-ylpropanal has a molecular weight of 214.06 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-pyridin-3-ylpropanal is sourced from PubChem (CID 174678560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).