4-(2-oxoethylamino)butanal

C6H11NO2 — CID 22352190

IUPAC4-(2-oxoethylamino)butanal
SMILESO=CCCCNCC=O
InChIInChI=1S/C6H11NO2/c8-5-2-1-3-7-4-6-9/h5-7H,1-4H2
InChIKeyDDGNFLMUUMRQQX-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.25
Rot. Bonds6

About 4-(2-oxoethylamino)butanal

4-(2-oxoethylamino)butanal (PubChem CID 22352190) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-(2-oxoethylamino)butanal.

Molecular Properties

Compound Name4-(2-oxoethylamino)butanal
PubChem CID22352190
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-(2-oxoethylamino)butanal
SMILESO=CCCCNCC=O
InChIInChI=1S/C6H11NO2/c8-5-2-1-3-7-4-6-9/h5-7H,1-4H2
InChIKeyDDGNFLMUUMRQQX-UHFFFAOYSA-N
XLogP-0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 4-(2-oxoethylamino)butanal?
The IUPAC name of 4-(2-oxoethylamino)butanal (CID 22352190) is 4-(2-oxoethylamino)butanal.
What is the SMILES notation for 4-(2-oxoethylamino)butanal?
The canonical SMILES for 4-(2-oxoethylamino)butanal is O=CCCCNCC=O.
What is the InChIKey of 4-(2-oxoethylamino)butanal?
The InChIKey is DDGNFLMUUMRQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-5-2-1-3-7-4-6-9/h5-7H,1-4H2.
What are the key properties of 4-(2-oxoethylamino)butanal?
4-(2-oxoethylamino)butanal has a molecular weight of 129.16 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoethylamino)butanal is sourced from PubChem (CID 22352190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).