2-oxo-3-(propan-2-ylamino)propanal

C6H11NO2 — CID 90871264

IUPAC2-oxo-3-(propan-2-ylamino)propanal
SMILESCC(C)NCC(=O)C=O
InChIInChI=1S/C6H11NO2/c1-5(2)7-3-6(9)4-8/h4-5,7H,3H2,1-2H3
InChIKeyOLUUHIUFEQAHJU-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.25
Rot. Bonds4

About 2-oxo-3-(propan-2-ylamino)propanal

2-oxo-3-(propan-2-ylamino)propanal (PubChem CID 90871264) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-oxo-3-(propan-2-ylamino)propanal.

Molecular Properties

Compound Name2-oxo-3-(propan-2-ylamino)propanal
PubChem CID90871264
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-oxo-3-(propan-2-ylamino)propanal
SMILESCC(C)NCC(=O)C=O
InChIInChI=1S/C6H11NO2/c1-5(2)7-3-6(9)4-8/h4-5,7H,3H2,1-2H3
InChIKeyOLUUHIUFEQAHJU-UHFFFAOYSA-N
XLogP-0.25
TPSA46.17 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 ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(propan-2-ylamino)propanal?
The IUPAC name of 2-oxo-3-(propan-2-ylamino)propanal (CID 90871264) is 2-oxo-3-(propan-2-ylamino)propanal.
What is the SMILES notation for 2-oxo-3-(propan-2-ylamino)propanal?
The canonical SMILES for 2-oxo-3-(propan-2-ylamino)propanal is CC(C)NCC(=O)C=O.
What is the InChIKey of 2-oxo-3-(propan-2-ylamino)propanal?
The InChIKey is OLUUHIUFEQAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(2)7-3-6(9)4-8/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-oxo-3-(propan-2-ylamino)propanal?
2-oxo-3-(propan-2-ylamino)propanal has a molecular weight of 129.16 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(propan-2-ylamino)propanal is sourced from PubChem (CID 90871264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).