1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione

C9H10N2O4 — CID 135393584

IUPAC1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C9H10N2O4/c1-5(12)4-6-7(13)10(2)9(15)11(3)8(6)14/h4H,1-3H3
InChIKeyXHVSNFZQTIHNNK-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.45
Rot. Bonds1

About 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 135393584) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione
PubChem CID135393584
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C9H10N2O4/c1-5(12)4-6-7(13)10(2)9(15)11(3)8(6)14/h4H,1-3H3
InChIKeyXHVSNFZQTIHNNK-UHFFFAOYSA-N
XLogP-0.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione (CID 135393584) is 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione is CC(=O)C=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is XHVSNFZQTIHNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-5(12)4-6-7(13)10(2)9(15)11(3)8(6)14/h4H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 210.19 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-oxopropylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 135393584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).