2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one

C13H9FN4O4 — CID 3657917

IUPAC2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2ccccc2N(O)N1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN4O4/c14-9-6-5-8(7-12(9)18(21)22)16-13(19)15-10-3-1-2-4-11(10)17(16)20/h1-7,20H,(H,15,19)
InChIKeyNKDVKBDWDTYCNJ-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.90
Rot. Bonds2

About 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one

2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (PubChem CID 3657917) has the molecular formula C13H9FN4O4 and a molecular weight of 304.24 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
PubChem CID3657917
Molecular FormulaC13H9FN4O4
Molecular Weight304.24 g/mol
Exact Mass304.06
IUPAC Name2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2ccccc2N(O)N1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN4O4/c14-9-6-5-8(7-12(9)18(21)22)16-13(19)15-10-3-1-2-4-11(10)17(16)20/h1-7,20H,(H,15,19)
InChIKeyNKDVKBDWDTYCNJ-UHFFFAOYSA-N
XLogP2.90
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.90
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 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (CID 3657917) is 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is O=C1Nc2ccccc2N(O)N1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The InChIKey is NKDVKBDWDTYCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O4/c14-9-6-5-8(7-12(9)18(21)22)16-13(19)15-10-3-1-2-4-11(10)17(16)20/h1-7,20H,(H,15,19).
What are the key properties of 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one has a molecular weight of 304.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 3657917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).