6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one

C7H5ClN3O2- — CID 173017284

IUPAC6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2N([O-])N1
InChIInChI=1S/C7H5ClN3O2/c8-4-1-2-6-5(3-4)9-7(12)10-11(6)13/h1-3H,(H2,9,10,12)/q-1
InChIKeyALRRBVZAGDLFKY-UHFFFAOYSA-N
MW198.59 g/mol
LogP1.69
Rot. Bonds

About 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one

6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one (PubChem CID 173017284) has the molecular formula C7H5ClN3O2- and a molecular weight of 198.59 g/mol. Its IUPAC name is 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one
PubChem CID173017284
Molecular FormulaC7H5ClN3O2-
Molecular Weight198.59 g/mol
Exact Mass198.01
IUPAC Name6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2N([O-])N1
InChIInChI=1S/C7H5ClN3O2/c8-4-1-2-6-5(3-4)9-7(12)10-11(6)13/h1-3H,(H2,9,10,12)/q-1
InChIKeyALRRBVZAGDLFKY-UHFFFAOYSA-N
XLogP1.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.59
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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6-chloro-1,3-dihydroindol-2-one;hydrate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one?
The IUPAC name of 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one (CID 173017284) is 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one?
The canonical SMILES for 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one is O=C1Nc2cc(Cl)ccc2N([O-])N1.
What is the InChIKey of 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one?
The InChIKey is ALRRBVZAGDLFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN3O2/c8-4-1-2-6-5(3-4)9-7(12)10-11(6)13/h1-3H,(H2,9,10,12)/q-1.
What are the key properties of 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one?
6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one has a molecular weight of 198.59 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-oxido-2,4-dihydro-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 173017284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).