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

C4H5N3O4 — CID 15858687

IUPAC5-nitro-1,3-diazinane-2,4-dione
SMILESO=C1NCC([N+](=O)[O-])C(=O)N1
InChIInChI=1S/C4H5N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h2H,1H2,(H2,5,6,8,9)
InChIKeyJWNSFESVPQPBGS-UHFFFAOYSA-N
MW159.10 g/mol
LogP-1.53
Rot. Bonds1

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

5-nitro-1,3-diazinane-2,4-dione (PubChem CID 15858687) has the molecular formula C4H5N3O4 and a molecular weight of 159.10 g/mol. Its IUPAC name is 5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-nitro-1,3-diazinane-2,4-dione
PubChem CID15858687
Molecular FormulaC4H5N3O4
Molecular Weight159.10 g/mol
Exact Mass159.03
IUPAC Name5-nitro-1,3-diazinane-2,4-dione
SMILESO=C1NCC([N+](=O)[O-])C(=O)N1
InChIInChI=1S/C4H5N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h2H,1H2,(H2,5,6,8,9)
InChIKeyJWNSFESVPQPBGS-UHFFFAOYSA-N
XLogP-1.53
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.10
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
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 5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of 5-nitro-1,3-diazinane-2,4-dione (CID 15858687) is 5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-nitro-1,3-diazinane-2,4-dione is O=C1NCC([N+](=O)[O-])C(=O)N1.
What is the InChIKey of 5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is JWNSFESVPQPBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h2H,1H2,(H2,5,6,8,9).
What are the key properties of 5-nitro-1,3-diazinane-2,4-dione?
5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 159.10 g/mol, XLogP of -1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 15858687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).