N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid

C11H14N2O6 — CID 164869584

IUPACN-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC(=O)NC(C)=O.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C4H7NO2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-3(6)5-4(2)7/h1-2H,3-4H2,(H,11,12);1-2H3,(H,5,6,7)
InChIKeyCUKZDVJCIALJMK-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.94
Rot. Bonds3

About N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid

N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 164869584) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound NameN-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID164869584
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC NameN-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC(=O)NC(C)=O.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C4H7NO2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-3(6)5-4(2)7/h1-2H,3-4H2,(H,11,12);1-2H3,(H,5,6,7)
InChIKeyCUKZDVJCIALJMK-UHFFFAOYSA-N
XLogP-0.94
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-Maleimidopropionic acid
CID 573621
3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
CID 44380140
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
Maleimidodiaminopropionic acid
CID 118310026
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 124091573
N-(2-carboxyethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-beta-alanine
CID 20740629
3-(2,5-Dioxopyrrol-1-yl)propylcarbamic acid
CID 21907274
3-(2,5-Dioxopyrrol-1-yl)butanoic acid
CID 22568348
3-[[(E)-but-2-enoyl]amino]propanoic acid
CID 24706280
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;hydrochloride
CID 24763400
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956

Frequently Asked Questions

What is the IUPAC name of N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid (CID 164869584) is N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid is CC(=O)NC(C)=O.O=C(O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is CUKZDVJCIALJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C4H7NO2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-3(6)5-4(2)7/h1-2H,3-4H2,(H,11,12);1-2H3,(H,5,6,7).
What are the key properties of N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid?
N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 270.24 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetylacetamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 164869584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).