3-(2-oxopropylamino)propanal

C6H11NO2 — CID 57126849

IUPAC3-(2-oxopropylamino)propanal
SMILESCC(=O)CNCCC=O
InChIInChI=1S/C6H11NO2/c1-6(9)5-7-3-2-4-8/h4,7H,2-3,5H2,1H3
InChIKeyDZIIQIJOLRCMFU-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.25
Rot. Bonds5

About 3-(2-oxopropylamino)propanal

3-(2-oxopropylamino)propanal (PubChem CID 57126849) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-(2-oxopropylamino)propanal.

Molecular Properties

Compound Name3-(2-oxopropylamino)propanal
PubChem CID57126849
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-(2-oxopropylamino)propanal
SMILESCC(=O)CNCCC=O
InChIInChI=1S/C6H11NO2/c1-6(9)5-7-3-2-4-8/h4,7H,2-3,5H2,1H3
InChIKeyDZIIQIJOLRCMFU-UHFFFAOYSA-N
XLogP-0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropylamino)propanal?
The IUPAC name of 3-(2-oxopropylamino)propanal (CID 57126849) is 3-(2-oxopropylamino)propanal.
What is the SMILES notation for 3-(2-oxopropylamino)propanal?
The canonical SMILES for 3-(2-oxopropylamino)propanal is CC(=O)CNCCC=O.
What is the InChIKey of 3-(2-oxopropylamino)propanal?
The InChIKey is DZIIQIJOLRCMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(9)5-7-3-2-4-8/h4,7H,2-3,5H2,1H3.
What are the key properties of 3-(2-oxopropylamino)propanal?
3-(2-oxopropylamino)propanal has a molecular weight of 129.16 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropylamino)propanal is sourced from PubChem (CID 57126849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).