3,6-dimethyl-1,2,3-benzotriazin-4-one

C9H9N3O — CID 122431911

IUPAC3,6-dimethyl-1,2,3-benzotriazin-4-one
SMILESCc1ccc2nnn(C)c(=O)c2c1
InChIInChI=1S/C9H9N3O/c1-6-3-4-8-7(5-6)9(13)12(2)11-10-8/h3-5H,1-2H3
InChIKeyVPZOUOCQEKUQQB-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.64
Rot. Bonds

About 3,6-dimethyl-1,2,3-benzotriazin-4-one

3,6-dimethyl-1,2,3-benzotriazin-4-one (PubChem CID 122431911) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3,6-dimethyl-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-1,2,3-benzotriazin-4-one
PubChem CID122431911
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3,6-dimethyl-1,2,3-benzotriazin-4-one
SMILESCc1ccc2nnn(C)c(=O)c2c1
InChIInChI=1S/C9H9N3O/c1-6-3-4-8-7(5-6)9(13)12(2)11-10-8/h3-5H,1-2H3
InChIKeyVPZOUOCQEKUQQB-UHFFFAOYSA-N
XLogP0.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,2,3-benzotriazin-4-one?
The IUPAC name of 3,6-dimethyl-1,2,3-benzotriazin-4-one (CID 122431911) is 3,6-dimethyl-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3,6-dimethyl-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3,6-dimethyl-1,2,3-benzotriazin-4-one is Cc1ccc2nnn(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-1,2,3-benzotriazin-4-one?
The InChIKey is VPZOUOCQEKUQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6-3-4-8-7(5-6)9(13)12(2)11-10-8/h3-5H,1-2H3.
What are the key properties of 3,6-dimethyl-1,2,3-benzotriazin-4-one?
3,6-dimethyl-1,2,3-benzotriazin-4-one has a molecular weight of 175.19 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 122431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).