3-(5-bromo-3-pyridinyl)-3-hydroxypropanal

C8H8BrNO2 — CID 114795397

IUPAC3-(5-bromo-3-pyridinyl)-3-hydroxypropanal
SMILESO=CCC(O)c1cncc(Br)c1
InChIInChI=1S/C8H8BrNO2/c9-7-3-6(4-10-5-7)8(12)1-2-11/h2-5,8,12H,1H2
InChIKeyCPUIHXQJQLLNDG-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.47
Rot. Bonds3

About 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal

3-(5-bromo-3-pyridinyl)-3-hydroxypropanal (PubChem CID 114795397) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-3-hydroxypropanal
PubChem CID114795397
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name3-(5-bromo-3-pyridinyl)-3-hydroxypropanal
SMILESO=CCC(O)c1cncc(Br)c1
InChIInChI=1S/C8H8BrNO2/c9-7-3-6(4-10-5-7)8(12)1-2-11/h2-5,8,12H,1H2
InChIKeyCPUIHXQJQLLNDG-UHFFFAOYSA-N
XLogP1.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(5-bromo-3-pyridinyl)-2-(ethylamino)ethanol
CID 99598967
(1S)-1-(5-bromo-3-pyridinyl)-2-(methylamino)ethanol
CID 96804187
1-(5-bromo-3-pyridinyl)-3-ethylpentan-1-ol
CID 82919855
(1S)-1-(5-bromo-3-pyridinyl)ethanol
CID 68671332
(5-bromo-3-pyridinyl)-cyclopropylmethanol
CID 59825022
(5-bromo-3-pyridinyl)-cyclopropylmethanol;3,5-dibromopyridine
CID 160748574
1-(5-bromo-3-pyridinyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006837
1-(5-bromo-3-pyridinyl)-4-methoxy-4-methylpentan-1-ol
CID 103028415
(1R)-1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 86335057
(2S)-2-amino-2-(5-bromo-3-pyridinyl)ethanol
CID 124518455
1-(5-bromo-3-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82870137
4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171902022

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal (CID 114795397) is 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal is O=CCC(O)c1cncc(Br)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal?
The InChIKey is CPUIHXQJQLLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-7-3-6(4-10-5-7)8(12)1-2-11/h2-5,8,12H,1H2.
What are the key properties of 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal?
3-(5-bromo-3-pyridinyl)-3-hydroxypropanal has a molecular weight of 230.06 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-3-hydroxypropanal is sourced from PubChem (CID 114795397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).