5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione

C6H8BrN3O5 — CID 134612917

IUPAC5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCOC1(C)NC(=O)NC(=O)C1(Br)[N+](=O)[O-]
InChIInChI=1S/C6H8BrN3O5/c1-5(15-2)6(7,10(13)14)3(11)8-4(12)9-5/h1-2H3,(H2,8,9,11,12)
InChIKeyAZDMLADNWQZOQN-UHFFFAOYSA-N
MW282.05 g/mol
LogP-0.44
Rot. Bonds2

About 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione

5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione (PubChem CID 134612917) has the molecular formula C6H8BrN3O5 and a molecular weight of 282.05 g/mol. Its IUPAC name is 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione
PubChem CID134612917
Molecular FormulaC6H8BrN3O5
Molecular Weight282.05 g/mol
Exact Mass280.96
IUPAC Name5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCOC1(C)NC(=O)NC(=O)C1(Br)[N+](=O)[O-]
InChIInChI=1S/C6H8BrN3O5/c1-5(15-2)6(7,10(13)14)3(11)8-4(12)9-5/h1-2H3,(H2,8,9,11,12)
InChIKeyAZDMLADNWQZOQN-UHFFFAOYSA-N
XLogP-0.44
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.05
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione (CID 134612917) is 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione is COC1(C)NC(=O)NC(=O)C1(Br)[N+](=O)[O-].
What is the InChIKey of 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is AZDMLADNWQZOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O5/c1-5(15-2)6(7,10(13)14)3(11)8-4(12)9-5/h1-2H3,(H2,8,9,11,12).
What are the key properties of 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione?
5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 282.05 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-6-methyl-5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 134612917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).