1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid

C8H10N2O7 — CID 158264902

IUPAC1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid
SMILESCN1C(=O)CC(=O)NC1=O.O=C(O)CC(=O)O
InChIInChI=1S/C5H6N2O3.C3H4O4/c1-7-4(9)2-3(8)6-5(7)10;4-2(5)1-3(6)7/h2H2,1H3,(H,6,8,10);1H2,(H,4,5)(H,6,7)
InChIKeyGIHXIDNZPWKMEF-UHFFFAOYSA-N
MW246.17 g/mol
LogP-1.37
Rot. Bonds2

About 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid

1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid (PubChem CID 158264902) has the molecular formula C8H10N2O7 and a molecular weight of 246.17 g/mol. Its IUPAC name is 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid.

Molecular Properties

Compound Name1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid
PubChem CID158264902
Molecular FormulaC8H10N2O7
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Name1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid
SMILESCN1C(=O)CC(=O)NC1=O.O=C(O)CC(=O)O
InChIInChI=1S/C5H6N2O3.C3H4O4/c1-7-4(9)2-3(8)6-5(7)10;4-2(5)1-3(6)7/h2H2,1H3,(H,6,8,10);1H2,(H,4,5)(H,6,7)
InChIKeyGIHXIDNZPWKMEF-UHFFFAOYSA-N
XLogP-1.37
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethylpiperidine-2,6-dione;1-methyl-1,3-diazinane-2,4,6-trione
CID 67583186
2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
CID 144538559
2-(3-hydroxy-1-methyl-2,5-dioxopyrrolidin-3-yl)acetic acid
CID 141172437
1-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
CID 114619410
3-(2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 13085943
3-(3,5-dioxopiperazin-1-yl)propanoic acid
CID 66085521
2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
CID 112597783
methanol;propanedioic acid
CID 87156965
1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione
CID 112597813
4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66083698
1-(12-phenyldodecyl)-1,3-diazinane-2,4,6-trione
CID 69498256
1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione
CID 112597893

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid?
The IUPAC name of 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid (CID 158264902) is 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid.
What is the SMILES notation for 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid?
The canonical SMILES for 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid is CN1C(=O)CC(=O)NC1=O.O=C(O)CC(=O)O.
What is the InChIKey of 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid?
The InChIKey is GIHXIDNZPWKMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3.C3H4O4/c1-7-4(9)2-3(8)6-5(7)10;4-2(5)1-3(6)7/h2H2,1H3,(H,6,8,10);1H2,(H,4,5)(H,6,7).
What are the key properties of 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid?
1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid has a molecular weight of 246.17 g/mol, XLogP of -1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-diazinane-2,4,6-trione;propanedioic acid is sourced from PubChem (CID 158264902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).