5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione

C12H13N3O4 — CID 65222260

IUPAC5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
SMILESCCC1CNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4/c1-2-8-7-13-12(17)14(11(8)16)9-3-5-10(6-4-9)15(18)19/h3-6,8H,2,7H2,1H3,(H,13,17)
InChIKeyVJYFUFIGWFVFKF-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.68
Rot. Bonds3

About 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione

5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione (PubChem CID 65222260) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
PubChem CID65222260
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
SMILESCCC1CNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4/c1-2-8-7-13-12(17)14(11(8)16)9-3-5-10(6-4-9)15(18)19/h3-6,8H,2,7H2,1H3,(H,13,17)
InChIKeyVJYFUFIGWFVFKF-UHFFFAOYSA-N
XLogP1.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.68
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 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione (CID 65222260) is 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione is CCC1CNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
The InChIKey is VJYFUFIGWFVFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-8-7-13-12(17)14(11(8)16)9-3-5-10(6-4-9)15(18)19/h3-6,8H,2,7H2,1H3,(H,13,17).
What are the key properties of 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione has a molecular weight of 263.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 65222260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).