1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione

C7H9BrN2O4 — CID 86590511

IUPAC1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCOCCN1C(=O)CC(=O)N(Br)C1=O
InChIInChI=1S/C7H9BrN2O4/c1-14-3-2-9-5(11)4-6(12)10(8)7(9)13/h2-4H2,1H3
InChIKeyUIDPBEFUPNLBTF-UHFFFAOYSA-N
MW265.06 g/mol
LogP0.12
Rot. Bonds3

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

1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 86590511) has the molecular formula C7H9BrN2O4 and a molecular weight of 265.06 g/mol. Its IUPAC name is 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione
PubChem CID86590511
Molecular FormulaC7H9BrN2O4
Molecular Weight265.06 g/mol
Exact Mass263.97
IUPAC Name1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCOCCN1C(=O)CC(=O)N(Br)C1=O
InChIInChI=1S/C7H9BrN2O4/c1-14-3-2-9-5(11)4-6(12)10(8)7(9)13/h2-4H2,1H3
InChIKeyUIDPBEFUPNLBTF-UHFFFAOYSA-N
XLogP0.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.06
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione (CID 86590511) is 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione is COCCN1C(=O)CC(=O)N(Br)C1=O.
What is the InChIKey of 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UIDPBEFUPNLBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O4/c1-14-3-2-9-5(11)4-6(12)10(8)7(9)13/h2-4H2,1H3.
What are the key properties of 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione?
1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 265.06 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methoxyethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 86590511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).