6-(2-nitrophenyl)-1,3-diazinane-2,4-dione

C10H9N3O4 — CID 3883733

IUPAC6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
SMILESO=C1CC(c2ccccc2[N+](=O)[O-])NC(=O)N1
InChIInChI=1S/C10H9N3O4/c14-9-5-7(11-10(15)12-9)6-3-1-2-4-8(6)13(16)17/h1-4,7H,5H2,(H2,11,12,14,15)
InChIKeyKHQMKTNFNBJWET-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.87
Rot. Bonds2

About 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione

6-(2-nitrophenyl)-1,3-diazinane-2,4-dione (PubChem CID 3883733) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
PubChem CID3883733
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
SMILESO=C1CC(c2ccccc2[N+](=O)[O-])NC(=O)N1
InChIInChI=1S/C10H9N3O4/c14-9-5-7(11-10(15)12-9)6-3-1-2-4-8(6)13(16)17/h1-4,7H,5H2,(H2,11,12,14,15)
InChIKeyKHQMKTNFNBJWET-UHFFFAOYSA-N
XLogP0.87
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.87
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 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione (CID 3883733) is 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione is O=C1CC(c2ccccc2[N+](=O)[O-])NC(=O)N1.
What is the InChIKey of 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione?
The InChIKey is KHQMKTNFNBJWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c14-9-5-7(11-10(15)12-9)6-3-1-2-4-8(6)13(16)17/h1-4,7H,5H2,(H2,11,12,14,15).
What are the key properties of 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione?
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione has a molecular weight of 235.20 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 3883733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).