1,3-diazinane-2,4,6-trione;4-methylaniline

C11H13N3O3 — CID 175000638

IUPAC1,3-diazinane-2,4,6-trione;4-methylaniline
SMILESCc1ccc(N)cc1.O=C1CC(=O)NC(=O)N1
InChIInChI=1S/C7H9N.C4H4N2O3/c1-6-2-4-7(8)5-3-6;7-2-1-3(8)6-4(9)5-2/h2-5H,8H2,1H3;1H2,(H2,5,6,7,8,9)
InChIKeyDYEFGCFRBNURJX-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.32
Rot. Bonds

About 1,3-diazinane-2,4,6-trione;4-methylaniline

1,3-diazinane-2,4,6-trione;4-methylaniline (PubChem CID 175000638) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1,3-diazinane-2,4,6-trione;4-methylaniline.

Molecular Properties

Compound Name1,3-diazinane-2,4,6-trione;4-methylaniline
PubChem CID175000638
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1,3-diazinane-2,4,6-trione;4-methylaniline
SMILESCc1ccc(N)cc1.O=C1CC(=O)NC(=O)N1
InChIInChI=1S/C7H9N.C4H4N2O3/c1-6-2-4-7(8)5-3-6;7-2-1-3(8)6-4(9)5-2/h2-5H,8H2,1H3;1H2,(H2,5,6,7,8,9)
InChIKeyDYEFGCFRBNURJX-UHFFFAOYSA-N
XLogP0.32
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane-2,4,6-trione;4-methylaniline?
The IUPAC name of 1,3-diazinane-2,4,6-trione;4-methylaniline (CID 175000638) is 1,3-diazinane-2,4,6-trione;4-methylaniline.
What is the SMILES notation for 1,3-diazinane-2,4,6-trione;4-methylaniline?
The canonical SMILES for 1,3-diazinane-2,4,6-trione;4-methylaniline is Cc1ccc(N)cc1.O=C1CC(=O)NC(=O)N1.
What is the InChIKey of 1,3-diazinane-2,4,6-trione;4-methylaniline?
The InChIKey is DYEFGCFRBNURJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C4H4N2O3/c1-6-2-4-7(8)5-3-6;7-2-1-3(8)6-4(9)5-2/h2-5H,8H2,1H3;1H2,(H2,5,6,7,8,9).
What are the key properties of 1,3-diazinane-2,4,6-trione;4-methylaniline?
1,3-diazinane-2,4,6-trione;4-methylaniline has a molecular weight of 235.24 g/mol, XLogP of 0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-2,4,6-trione;4-methylaniline is sourced from PubChem (CID 175000638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).