3-methyl-5-nitro-1,3-diazinane-2,4-dione

C5H7N3O4 — CID 15858688

IUPAC3-methyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCN1C(=O)NCC([N+](=O)[O-])C1=O
InChIInChI=1S/C5H7N3O4/c1-7-4(9)3(8(11)12)2-6-5(7)10/h3H,2H2,1H3,(H,6,10)
InChIKeyNZCXWXKAHMAIBQ-UHFFFAOYSA-N
MW173.13 g/mol
LogP-1.19
Rot. Bonds1

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

3-methyl-5-nitro-1,3-diazinane-2,4-dione (PubChem CID 15858688) has the molecular formula C5H7N3O4 and a molecular weight of 173.13 g/mol. Its IUPAC name is 3-methyl-5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-nitro-1,3-diazinane-2,4-dione
PubChem CID15858688
Molecular FormulaC5H7N3O4
Molecular Weight173.13 g/mol
Exact Mass173.04
IUPAC Name3-methyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCN1C(=O)NCC([N+](=O)[O-])C1=O
InChIInChI=1S/C5H7N3O4/c1-7-4(9)3(8(11)12)2-6-5(7)10/h3H,2H2,1H3,(H,6,10)
InChIKeyNZCXWXKAHMAIBQ-UHFFFAOYSA-N
XLogP-1.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.13
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-methyl-5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of 3-methyl-5-nitro-1,3-diazinane-2,4-dione (CID 15858688) is 3-methyl-5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-methyl-5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-methyl-5-nitro-1,3-diazinane-2,4-dione is CN1C(=O)NCC([N+](=O)[O-])C1=O.
What is the InChIKey of 3-methyl-5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is NZCXWXKAHMAIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O4/c1-7-4(9)3(8(11)12)2-6-5(7)10/h3H,2H2,1H3,(H,6,10).
What are the key properties of 3-methyl-5-nitro-1,3-diazinane-2,4-dione?
3-methyl-5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 173.13 g/mol, XLogP of -1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 15858688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).