3-(ethyliminomethyl)pentane-2,4-dione

C8H13NO2 — CID 7156895

IUPAC3-(ethyliminomethyl)pentane-2,4-dione
SMILESCC/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C8H13NO2/c1-4-9-5-8(6(2)10)7(3)11/h5,8H,4H2,1-3H3/b9-5+
InChIKeySTUHIRZNQGPEMW-WEVVVXLNSA-N
MW155.20 g/mol
LogP0.87
Rot. Bonds4

About 3-(ethyliminomethyl)pentane-2,4-dione

3-(ethyliminomethyl)pentane-2,4-dione (PubChem CID 7156895) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(ethyliminomethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(ethyliminomethyl)pentane-2,4-dione
PubChem CID7156895
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-(ethyliminomethyl)pentane-2,4-dione
SMILESCC/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C8H13NO2/c1-4-9-5-8(6(2)10)7(3)11/h5,8H,4H2,1-3H3/b9-5+
InChIKeySTUHIRZNQGPEMW-WEVVVXLNSA-N
XLogP0.87
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Acetyl-1-pyrroline
CID 124095334
Diacethyl-3,4-diazahexa-2,4-diene
CID 129777363
3-[2-[(2-Acetyl-3-oxobutylidene)amino]ethyliminomethyl]pentane-2,4-dione
CID 426134
3-Methanimidoylpentane-2,4-dione
CID 7156893
(2-Acetyl-3-oxobutylidene)urea
CID 57046556
3-[(Z)-hydroxyiminomethyl]pentane-2,4-dione
CID 88691074
2-Methyl-1-methyliminopentan-3-one
CID 91354266
methyl N-(2-ethyl-3-oxobutylidene)carbamate
CID 123429084
2,4-Dimethyl-1-methyliminopentan-3-one
CID 123717051
3-(2-Methyliminoethyl)hexan-2-one
CID 142018323
methyl (NE)-N-(2-ethyl-3-oxobutylidene)carbamate
CID 143848589
3-(Propan-2-yliminomethyl)pentane-2,4-dione
CID 7156892

Frequently Asked Questions

What is the IUPAC name of 3-(ethyliminomethyl)pentane-2,4-dione?
The IUPAC name of 3-(ethyliminomethyl)pentane-2,4-dione (CID 7156895) is 3-(ethyliminomethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(ethyliminomethyl)pentane-2,4-dione?
The canonical SMILES for 3-(ethyliminomethyl)pentane-2,4-dione is CC/N=C/C(C(C)=O)C(C)=O.
What is the InChIKey of 3-(ethyliminomethyl)pentane-2,4-dione?
The InChIKey is STUHIRZNQGPEMW-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-9-5-8(6(2)10)7(3)11/h5,8H,4H2,1-3H3/b9-5+.
What are the key properties of 3-(ethyliminomethyl)pentane-2,4-dione?
3-(ethyliminomethyl)pentane-2,4-dione has a molecular weight of 155.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyliminomethyl)pentane-2,4-dione is sourced from PubChem (CID 7156895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).