(2S)-3-hydroxy-2-(propylideneamino)propanal

C6H11NO2 — CID 118584721

IUPAC(2S)-3-hydroxy-2-(propylideneamino)propanal
SMILESCC/C=N/[C@H](C=O)CO
InChIInChI=1S/C6H11NO2/c1-2-3-7-6(4-8)5-9/h3-4,6,9H,2,5H2,1H3/b7-3+/t6-/m1/s1
InChIKeyBSJZPAVVYOAXCL-BTJAISLDSA-N
MW129.16 g/mol
LogP0.03
Rot. Bonds4

About (2S)-3-hydroxy-2-(propylideneamino)propanal

(2S)-3-hydroxy-2-(propylideneamino)propanal (PubChem CID 118584721) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(propylideneamino)propanal.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(propylideneamino)propanal
PubChem CID118584721
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(2S)-3-hydroxy-2-(propylideneamino)propanal
SMILESCC/C=N/[C@H](C=O)CO
InChIInChI=1S/C6H11NO2/c1-2-3-7-6(4-8)5-9/h3-4,6,9H,2,5H2,1H3/b7-3+/t6-/m1/s1
InChIKeyBSJZPAVVYOAXCL-BTJAISLDSA-N
XLogP0.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(propylideneamino)propanal?
The IUPAC name of (2S)-3-hydroxy-2-(propylideneamino)propanal (CID 118584721) is (2S)-3-hydroxy-2-(propylideneamino)propanal.
What is the SMILES notation for (2S)-3-hydroxy-2-(propylideneamino)propanal?
The canonical SMILES for (2S)-3-hydroxy-2-(propylideneamino)propanal is CC/C=N/[C@H](C=O)CO.
What is the InChIKey of (2S)-3-hydroxy-2-(propylideneamino)propanal?
The InChIKey is BSJZPAVVYOAXCL-BTJAISLDSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-3-7-6(4-8)5-9/h3-4,6,9H,2,5H2,1H3/b7-3+/t6-/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-(propylideneamino)propanal?
(2S)-3-hydroxy-2-(propylideneamino)propanal has a molecular weight of 129.16 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(propylideneamino)propanal is sourced from PubChem (CID 118584721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).