6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one

C13H8Cl2N4O4 — CID 46497831

IUPAC6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8Cl2N4O4/c14-9-5-11-12(6-10(9)15)18(21)17(13(20)16-11)7-1-3-8(4-2-7)19(22)23/h1-6,21H,(H,16,20)
InChIKeyYDYHAQCVZWROBE-UHFFFAOYSA-N
MW355.14 g/mol
LogP4.06
Rot. Bonds2

About 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one

6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one (PubChem CID 46497831) has the molecular formula C13H8Cl2N4O4 and a molecular weight of 355.14 g/mol. Its IUPAC name is 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one
PubChem CID46497831
Molecular FormulaC13H8Cl2N4O4
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8Cl2N4O4/c14-9-5-11-12(6-10(9)15)18(21)17(13(20)16-11)7-1-3-8(4-2-7)19(22)23/h1-6,21H,(H,16,20)
InChIKeyYDYHAQCVZWROBE-UHFFFAOYSA-N
XLogP4.06
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 54.06
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 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
The IUPAC name of 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one (CID 46497831) is 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
The canonical SMILES for 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one is O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
The InChIKey is YDYHAQCVZWROBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O4/c14-9-5-11-12(6-10(9)15)18(21)17(13(20)16-11)7-1-3-8(4-2-7)19(22)23/h1-6,21H,(H,16,20).
What are the key properties of 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one?
6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one has a molecular weight of 355.14 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1-hydroxy-2-(4-nitrophenyl)-4H-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 46497831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).