2-ethyl-4-iminobutanal

C6H11NO — CID 173121317

IUPAC2-ethyl-4-iminobutanal
SMILES[H]/N=C/CC(C=O)CC
InChIInChI=1S/C6H11NO/c1-2-6(5-8)3-4-7/h4-7H,2-3H2,1H3/b7-4+
InChIKeyWUAUKHJFQOVHNR-QPJJXVBHSA-N
MW113.16 g/mol
LogP1.25
Rot. Bonds4

About 2-ethyl-4-iminobutanal

2-ethyl-4-iminobutanal (PubChem CID 173121317) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-ethyl-4-iminobutanal.

Molecular Properties

Compound Name2-ethyl-4-iminobutanal
PubChem CID173121317
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-ethyl-4-iminobutanal
SMILES[H]/N=C/CC(C=O)CC
InChIInChI=1S/C6H11NO/c1-2-6(5-8)3-4-7/h4-7H,2-3H2,1H3/b7-4+
InChIKeyWUAUKHJFQOVHNR-QPJJXVBHSA-N
XLogP1.25
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
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 2-ethyl-4-iminobutanal?
The IUPAC name of 2-ethyl-4-iminobutanal (CID 173121317) is 2-ethyl-4-iminobutanal.
What is the SMILES notation for 2-ethyl-4-iminobutanal?
The canonical SMILES for 2-ethyl-4-iminobutanal is [H]/N=C/CC(C=O)CC.
What is the InChIKey of 2-ethyl-4-iminobutanal?
The InChIKey is WUAUKHJFQOVHNR-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO/c1-2-6(5-8)3-4-7/h4-7H,2-3H2,1H3/b7-4+.
What are the key properties of 2-ethyl-4-iminobutanal?
2-ethyl-4-iminobutanal has a molecular weight of 113.16 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-iminobutanal is sourced from PubChem (CID 173121317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).