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

C13H9ClN4O4 — CID 46497820

IUPAC2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2ccccc2N(O)N1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H9ClN4O4/c14-9-7-8(18(21)22)5-6-11(9)16-13(19)15-10-3-1-2-4-12(10)17(16)20/h1-7,20H,(H,15,19)
InChIKeyHMLSHJDWTMZFHY-UHFFFAOYSA-N
MW320.69 g/mol
LogP3.41
Rot. Bonds2

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

2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (PubChem CID 46497820) has the molecular formula C13H9ClN4O4 and a molecular weight of 320.69 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
PubChem CID46497820
Molecular FormulaC13H9ClN4O4
Molecular Weight320.69 g/mol
Exact Mass320.03
IUPAC Name2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2ccccc2N(O)N1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H9ClN4O4/c14-9-7-8(18(21)22)5-6-11(9)16-13(19)15-10-3-1-2-4-12(10)17(16)20/h1-7,20H,(H,15,19)
InChIKeyHMLSHJDWTMZFHY-UHFFFAOYSA-N
XLogP3.41
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 53.41
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-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (CID 46497820) is 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is O=C1Nc2ccccc2N(O)N1c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The InChIKey is HMLSHJDWTMZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O4/c14-9-7-8(18(21)22)5-6-11(9)16-13(19)15-10-3-1-2-4-12(10)17(16)20/h1-7,20H,(H,15,19).
What are the key properties of 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one has a molecular weight of 320.69 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 46497820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).