5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione

C11H10FN3O5 — CID 78199289

IUPAC5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)N(Cc2ccc(O)c([N+](=O)[O-])c2)CC1F
InChIInChI=1S/C11H10FN3O5/c12-7-5-14(11(18)13-10(7)17)4-6-1-2-9(16)8(3-6)15(19)20/h1-3,7,16H,4-5H2,(H,13,17,18)
InChIKeyAEXDJHSKOVXUJF-UHFFFAOYSA-N
MW283.22 g/mol
LogP0.69
Rot. Bonds3

About 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione

5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 78199289) has the molecular formula C11H10FN3O5 and a molecular weight of 283.22 g/mol. Its IUPAC name is 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID78199289
Molecular FormulaC11H10FN3O5
Molecular Weight283.22 g/mol
Exact Mass283.06
IUPAC Name5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)N(Cc2ccc(O)c([N+](=O)[O-])c2)CC1F
InChIInChI=1S/C11H10FN3O5/c12-7-5-14(11(18)13-10(7)17)4-6-1-2-9(16)8(3-6)15(19)20/h1-3,7,16H,4-5H2,(H,13,17,18)
InChIKeyAEXDJHSKOVXUJF-UHFFFAOYSA-N
XLogP0.69
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione (CID 78199289) is 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione is O=C1NC(=O)N(Cc2ccc(O)c([N+](=O)[O-])c2)CC1F.
What is the InChIKey of 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is AEXDJHSKOVXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O5/c12-7-5-14(11(18)13-10(7)17)4-6-1-2-9(16)8(3-6)15(19)20/h1-3,7,16H,4-5H2,(H,13,17,18).
What are the key properties of 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione?
5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 283.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 78199289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).