1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one

C11H15N3O — CID 59746962

IUPAC1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1NNc2ccccc21
InChIInChI=1S/C11H15N3O/c1-11(2,3)10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7,12-13H,1-3H3
InChIKeyRKNGREUBJLWAHL-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.91
Rot. Bonds

About 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one

1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 59746962) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one
PubChem CID59746962
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1NNc2ccccc21
InChIInChI=1S/C11H15N3O/c1-11(2,3)10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7,12-13H,1-3H3
InChIKeyRKNGREUBJLWAHL-UHFFFAOYSA-N
XLogP1.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one (CID 59746962) is 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1NNc2ccccc21.
What is the InChIKey of 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is RKNGREUBJLWAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-11(2,3)10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7,12-13H,1-3H3.
What are the key properties of 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one?
1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 205.26 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrobenzotriazol-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59746962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).