2-ethyl-3-iminobutanal

C6H11NO — CID 123144543

IUPAC2-ethyl-3-iminobutanal
SMILES[H]/N=C(\C)C(C=O)CC
InChIInChI=1S/C6H11NO/c1-3-6(4-8)5(2)7/h4,6-7H,3H2,1-2H3/b7-5+
InChIKeyASRQUFHADVBNOR-FNORWQNLSA-N
MW113.16 g/mol
LogP1.25
Rot. Bonds3

About 2-ethyl-3-iminobutanal

2-ethyl-3-iminobutanal (PubChem CID 123144543) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-ethyl-3-iminobutanal.

Molecular Properties

Compound Name2-ethyl-3-iminobutanal
PubChem CID123144543
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-ethyl-3-iminobutanal
SMILES[H]/N=C(\C)C(C=O)CC
InChIInChI=1S/C6H11NO/c1-3-6(4-8)5(2)7/h4,6-7H,3H2,1-2H3/b7-5+
InChIKeyASRQUFHADVBNOR-FNORWQNLSA-N
XLogP1.25
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

3-ethylpentan-2-imine
CID 91583168
2-formylbutanoic acid
CID 13470445
3-ethyl-4-iminopentan-2-one
CID 90798974
2-ethyl-3-oxobutanedial
CID 172742437
2-formylbutanoyl chloride
CID 23185799
(3S)-4-ethyl-2-iminohexan-3-amine
CID 166901408
N-ethyl-2-iminopentan-3-amine
CID 174551929
(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
(3S)-3-methylhexan-2-imine
CID 149359557
3-methylbutan-2-imine
CID 20811318
2-ethyl-4-iminobutanal
CID 173121317
3-imino-4-methylhexan-2-one
CID 174544860

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-iminobutanal?
The IUPAC name of 2-ethyl-3-iminobutanal (CID 123144543) is 2-ethyl-3-iminobutanal.
What is the SMILES notation for 2-ethyl-3-iminobutanal?
The canonical SMILES for 2-ethyl-3-iminobutanal is [H]/N=C(\C)C(C=O)CC.
What is the InChIKey of 2-ethyl-3-iminobutanal?
The InChIKey is ASRQUFHADVBNOR-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-6(4-8)5(2)7/h4,6-7H,3H2,1-2H3/b7-5+.
What are the key properties of 2-ethyl-3-iminobutanal?
2-ethyl-3-iminobutanal has a molecular weight of 113.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-iminobutanal is sourced from PubChem (CID 123144543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).