1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one

C14H12N4O4 — CID 3658228

IUPAC1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)Nc2ccccc2N1O
InChIInChI=1S/C14H12N4O4/c1-9-6-7-10(18(21)22)8-13(9)16-14(19)15-11-4-2-3-5-12(11)17(16)20/h2-8,20H,1H3,(H,15,19)
InChIKeyIZYAFRDCAMVETJ-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.07
Rot. Bonds2

About 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one

1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one (PubChem CID 3658228) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one
PubChem CID3658228
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)Nc2ccccc2N1O
InChIInChI=1S/C14H12N4O4/c1-9-6-7-10(18(21)22)8-13(9)16-14(19)15-11-4-2-3-5-12(11)17(16)20/h2-8,20H,1H3,(H,15,19)
InChIKeyIZYAFRDCAMVETJ-UHFFFAOYSA-N
XLogP3.07
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.07
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 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
The IUPAC name of 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one (CID 3658228) is 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
The canonical SMILES for 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one is Cc1ccc([N+](=O)[O-])cc1N1C(=O)Nc2ccccc2N1O.
What is the InChIKey of 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
The InChIKey is IZYAFRDCAMVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-9-6-7-10(18(21)22)8-13(9)16-14(19)15-11-4-2-3-5-12(11)17(16)20/h2-8,20H,1H3,(H,15,19).
What are the key properties of 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one has a molecular weight of 300.27 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2-methyl-5-nitrophenyl)-4H-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 3658228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).