4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid

C11H12N2O7 — CID 142654327

IUPAC4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
SMILESCC(=O)C1(C(=O)O)NC(=O)NC(=O)C1(C(C)=O)C(C)=O
InChIInChI=1S/C11H12N2O7/c1-4(14)10(5(2)15)7(17)12-9(20)13-11(10,6(3)16)8(18)19/h1-3H3,(H,18,19)(H2,12,13,17,20)
InChIKeyDCVFNQFIZAOAGF-UHFFFAOYSA-N
MW284.22 g/mol
LogP-1.60
Rot. Bonds4

About 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid

4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid (PubChem CID 142654327) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
PubChem CID142654327
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
SMILESCC(=O)C1(C(=O)O)NC(=O)NC(=O)C1(C(C)=O)C(C)=O
InChIInChI=1S/C11H12N2O7/c1-4(14)10(5(2)15)7(17)12-9(20)13-11(10,6(3)16)8(18)19/h1-3H3,(H,18,19)(H2,12,13,17,20)
InChIKeyDCVFNQFIZAOAGF-UHFFFAOYSA-N
XLogP-1.60
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,5-diacetylimidazolidine-2,4-dione
CID 67695660
2-fluoro-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 155895138
5-ethyl-5-hydroxyimidazolidine-2,4-dione
CID 15593848
4,7,7-trimethyl-2',5'-dioxospiro[bicyclo[2.2.1]heptane-3,4'-imidazolidine]-1-carboxylic acid
CID 119026255
acetic acid;5-[3-(aminomethyl)phenyl]-5-methylimidazolidine-2,4-dione
CID 162338446
ditert-butyl 2,5-dioxoimidazolidine-4,4-dicarboxylate
CID 22139635
3-(2,5-dioxo-4-phenylimidazolidin-4-yl)-N-ethyl-N-phenylpropanamide
CID 110677266
(1S,2R,4S)-2',5'-dioxospiro[bicyclo[2.2.1]heptane-2,4'-imidazolidine]-1-carboxylic acid
CID 99990928
4-(2,4-dioxoimidazolidine-1-carbonyl)-2,5-dioxoimidazolidine-4-carboxylic acid
CID 141031372
8-(2-oxopropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098573
ethyl 2-(4-methyl-2,5-dioxoimidazolidin-4-yl)pentanoate
CID 20833918
trans-(1S,2S)-2-(2,5-dioxo-4-propan-2-ylimidazolidin-4-yl)cyclopropane-1-carboxylic acid
CID 10561198

Frequently Asked Questions

What is the IUPAC name of 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
The IUPAC name of 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid (CID 142654327) is 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid is CC(=O)C1(C(=O)O)NC(=O)NC(=O)C1(C(C)=O)C(C)=O.
What is the InChIKey of 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
The InChIKey is DCVFNQFIZAOAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7/c1-4(14)10(5(2)15)7(17)12-9(20)13-11(10,6(3)16)8(18)19/h1-3H3,(H,18,19)(H2,12,13,17,20).
What are the key properties of 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 284.22 g/mol, XLogP of -1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 142654327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).