1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C11H10N2O3 — CID 2275401

IUPAC1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIInChI=1S/C11H10N2O3/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyKBLDDZJBNOUYGS-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.97
Rot. Bonds1

About 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2275401) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2275401
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIInChI=1S/C11H10N2O3/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyKBLDDZJBNOUYGS-UHFFFAOYSA-N
XLogP0.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2275401) is 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)CC(=O)NC2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KBLDDZJBNOUYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16).
What are the key properties of 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 218.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2275401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).