3-Iminopentane-2,4-dione

C5H7NO2 — CID 22149455

IUPAC3-iminopentane-2,4-dione
SMILESCC(=O)C(=N)C(=O)C
InChIInChI=1S/C5H7NO2/c1-3(7)5(6)4(2)8/h6H,1-2H3
InChIKeyODENYUKCFBGQII-UHFFFAOYSA-N
MW113.11 g/mol
LogP-0.40
Rot. Bonds2

About 3-Iminopentane-2,4-dione

3-Iminopentane-2,4-dione (PubChem CID 22149455) has the molecular formula C5H7NO2 and a molecular weight of 113.11 g/mol. Its IUPAC name is 3-iminopentane-2,4-dione.

Molecular Properties

Compound Name3-Iminopentane-2,4-dione
PubChem CID22149455
Molecular FormulaC5H7NO2
Molecular Weight113.11 g/mol
Exact Mass113.05
IUPAC Name3-iminopentane-2,4-dione
SMILESCC(=O)C(=N)C(=O)C
InChIInChI=1S/C5H7NO2/c1-3(7)5(6)4(2)8/h6H,1-2H3
InChIKeyODENYUKCFBGQII-UHFFFAOYSA-N
XLogP-0.40
TPSA58.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity133

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.11
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Acetylacetone imide
CID 246753
3-Iminopentan-2-one
CID 59346761
CID 101226113
CID 101226113
1,1,1-Trifluoro-3-iminopentane-2,4-dione
CID 130031836
2-Iminocyclopentane-1,3-dione
CID 67963722
3-Iminohexane-2,4-dione
CID 90249358
2-imino-3-oxobutanethioic S-acid
CID 150720582
4-Iminopentan-2-one;pentane-2,4-dione
CID 159492955
2-Imino-3-oxobutanoyl iodide
CID 163484548
5-Iminohexane-2,3-dione
CID 163632855
2,4-Dioxopentan-3-ylidene(imino)azanium
CID 10964509
CID 136912332
CID 136912332

Frequently Asked Questions

What is the IUPAC name of 3-Iminopentane-2,4-dione?
The IUPAC name of 3-Iminopentane-2,4-dione (CID 22149455) is 3-iminopentane-2,4-dione.
What is the SMILES notation for 3-Iminopentane-2,4-dione?
The canonical SMILES for 3-Iminopentane-2,4-dione is CC(=O)C(=N)C(=O)C.
What is the InChIKey of 3-Iminopentane-2,4-dione?
The InChIKey is ODENYUKCFBGQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-3(7)5(6)4(2)8/h6H,1-2H3.
What are the key properties of 3-Iminopentane-2,4-dione?
3-Iminopentane-2,4-dione has a molecular weight of 113.11 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Iminopentane-2,4-dione is sourced from PubChem (CID 22149455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).