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

C7H11NO2 — CID 7156894

IUPAC3-(methyliminomethyl)pentane-2,4-dione
SMILESC/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C7H11NO2/c1-5(9)7(4-8-3)6(2)10/h4,7H,1-3H3/b8-4+
InChIKeyIJVGMUOROJFCTG-XBXARRHUSA-N
MW141.17 g/mol
LogP0.48
Rot. Bonds3

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

3-(methyliminomethyl)pentane-2,4-dione (PubChem CID 7156894) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-(methyliminomethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(methyliminomethyl)pentane-2,4-dione
PubChem CID7156894
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-(methyliminomethyl)pentane-2,4-dione
SMILESC/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C7H11NO2/c1-5(9)7(4-8-3)6(2)10/h4,7H,1-3H3/b8-4+
InChIKeyIJVGMUOROJFCTG-XBXARRHUSA-N
XLogP0.48
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.48
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

2-acetyl-3-oxobutanal;rhodium
CID 175459599
2-(hydroxyiminomethyl)-3-oxobutanamide
CID 88515780
3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
CID 101142992
2-formyl-3-oxobutanamide
CID 45085336
N,N',2-trimethylpropane-1,3-diimine
CID 89061546
acetic acid;2-methyliminoacetic acid
CID 87702194
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335851
2-(iminoazaniumylidenemethyl)-3-oxobutanoate
CID 87924230
2-acetyl-3-oxohexanal
CID 56620849
propan-2-one;sulfur monoxide
CID 21387950
1,1-dichloropropan-2-one
CID 10567
3-acetylpentane-2,4-dione;hafnium
CID 87389102

Frequently Asked Questions

What is the IUPAC name of 3-(methyliminomethyl)pentane-2,4-dione?
The IUPAC name of 3-(methyliminomethyl)pentane-2,4-dione (CID 7156894) is 3-(methyliminomethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(methyliminomethyl)pentane-2,4-dione?
The canonical SMILES for 3-(methyliminomethyl)pentane-2,4-dione is C/N=C/C(C(C)=O)C(C)=O.
What is the InChIKey of 3-(methyliminomethyl)pentane-2,4-dione?
The InChIKey is IJVGMUOROJFCTG-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(9)7(4-8-3)6(2)10/h4,7H,1-3H3/b8-4+.
What are the key properties of 3-(methyliminomethyl)pentane-2,4-dione?
3-(methyliminomethyl)pentane-2,4-dione has a molecular weight of 141.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyliminomethyl)pentane-2,4-dione is sourced from PubChem (CID 7156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).