3-hydroxypropanal;quinoline

C12H13NO2 — CID 174335574

IUPAC3-hydroxypropanal;quinoline
SMILESO=CCCO.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C3H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;4-2-1-3-5/h1-7H;2,5H,1,3H2
InChIKeyJOPKOBVGGVSSGN-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.80
Rot. Bonds2

About 3-hydroxypropanal;quinoline

3-hydroxypropanal;quinoline (PubChem CID 174335574) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-hydroxypropanal;quinoline.

Molecular Properties

Compound Name3-hydroxypropanal;quinoline
PubChem CID174335574
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-hydroxypropanal;quinoline
SMILESO=CCCO.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C3H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;4-2-1-3-5/h1-7H;2,5H,1,3H2
InChIKeyJOPKOBVGGVSSGN-UHFFFAOYSA-N
XLogP1.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropanal;quinoline?
The IUPAC name of 3-hydroxypropanal;quinoline (CID 174335574) is 3-hydroxypropanal;quinoline.
What is the SMILES notation for 3-hydroxypropanal;quinoline?
The canonical SMILES for 3-hydroxypropanal;quinoline is O=CCCO.c1ccc2ncccc2c1.
What is the InChIKey of 3-hydroxypropanal;quinoline?
The InChIKey is JOPKOBVGGVSSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C3H6O2/c1-2-6-9-8(4-1)5-3-7-10-9;4-2-1-3-5/h1-7H;2,5H,1,3H2.
What are the key properties of 3-hydroxypropanal;quinoline?
3-hydroxypropanal;quinoline has a molecular weight of 203.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropanal;quinoline is sourced from PubChem (CID 174335574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).