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

C13H8Cl3N3O2 — CID 3664106

IUPAC6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl3N3O2/c14-7-1-3-8(4-2-7)18-13(20)17-11-5-9(15)10(16)6-12(11)19(18)21/h1-6,21H,(H,17,20)
InChIKeyNGMYCPIBOIIRDR-UHFFFAOYSA-N
MW344.59 g/mol
LogP4.81
Rot. Bonds1

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

6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (PubChem CID 3664106) has the molecular formula C13H8Cl3N3O2 and a molecular weight of 344.59 g/mol. Its IUPAC name is 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
PubChem CID3664106
Molecular FormulaC13H8Cl3N3O2
Molecular Weight344.59 g/mol
Exact Mass342.97
IUPAC Name6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl3N3O2/c14-7-1-3-8(4-2-7)18-13(20)17-11-5-9(15)10(16)6-12(11)19(18)21/h1-6,21H,(H,17,20)
InChIKeyNGMYCPIBOIIRDR-UHFFFAOYSA-N
XLogP4.81
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The IUPAC name of 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (CID 3664106) is 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The canonical SMILES for 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1.
What is the InChIKey of 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The InChIKey is NGMYCPIBOIIRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3O2/c14-7-1-3-8(4-2-7)18-13(20)17-11-5-9(15)10(16)6-12(11)19(18)21/h1-6,21H,(H,17,20).
What are the key properties of 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one has a molecular weight of 344.59 g/mol, XLogP of 4.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-(4-chlorophenyl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 3664106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).