3-ethylimino-2-methylpropanal

C6H11NO — CID 57144972

IUPAC3-ethylimino-2-methylpropanal
SMILESCC/N=C/C(C)C=O
InChIInChI=1S/C6H11NO/c1-3-7-4-6(2)5-8/h4-6H,3H2,1-2H3/b7-4+
InChIKeyIUMGOIMGIHIFLD-QPJJXVBHSA-N
MW113.16 g/mol
LogP0.91
Rot. Bonds3

About 3-ethylimino-2-methylpropanal

3-ethylimino-2-methylpropanal (PubChem CID 57144972) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-ethylimino-2-methylpropanal.

Molecular Properties

Compound Name3-ethylimino-2-methylpropanal
PubChem CID57144972
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-ethylimino-2-methylpropanal
SMILESCC/N=C/C(C)C=O
InChIInChI=1S/C6H11NO/c1-3-7-4-6(2)5-8/h4-6H,3H2,1-2H3/b7-4+
InChIKeyIUMGOIMGIHIFLD-QPJJXVBHSA-N
XLogP0.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethylimino-2-methylpropanal?
The IUPAC name of 3-ethylimino-2-methylpropanal (CID 57144972) is 3-ethylimino-2-methylpropanal.
What is the SMILES notation for 3-ethylimino-2-methylpropanal?
The canonical SMILES for 3-ethylimino-2-methylpropanal is CC/N=C/C(C)C=O.
What is the InChIKey of 3-ethylimino-2-methylpropanal?
The InChIKey is IUMGOIMGIHIFLD-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-7-4-6(2)5-8/h4-6H,3H2,1-2H3/b7-4+.
What are the key properties of 3-ethylimino-2-methylpropanal?
3-ethylimino-2-methylpropanal has a molecular weight of 113.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylimino-2-methylpropanal is sourced from PubChem (CID 57144972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).