1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one

C13H17N3O — CID 101126285

IUPAC1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C13H17N3O/c1-13(2,3)8-10(17)9-16-12-7-5-4-6-11(12)14-15-16/h4-7H,8-9H2,1-3H3
InChIKeyPUQQWLHHDZLSMI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.44
Rot. Bonds3

About 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one

1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one (PubChem CID 101126285) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one
PubChem CID101126285
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C13H17N3O/c1-13(2,3)8-10(17)9-16-12-7-5-4-6-11(12)14-15-16/h4-7H,8-9H2,1-3H3
InChIKeyPUQQWLHHDZLSMI-UHFFFAOYSA-N
XLogP2.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Benzotriazole-1-propanoic acid
CID 563218
1H-Benzotriazol-1-ylacetic acid
CID 313450
3-Benzotriazol-1-yl-butyric acid
CID 563322
3-(1H-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid
CID 2913712
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
1-Ethylbenzotriazole
CID 27939
1-(Methoxymethyl)-1H-benzotriazole
CID 542390
Ethyl 2-(1h-1,2,3-benzotriazol-1-yl)acetate
CID 684169
2-(1H-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
alpha-Methyl-1H-benzotriazole-1-acetic acid
CID 2756596
1-Methyl-3-(2-oxo-2-phenylethyl)-1H-1,2,3-benzotriazol-1-ium bromide
CID 11759359
1-[3-(3,3-Dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride
CID 57401123

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one (CID 101126285) is 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one?
The InChIKey is PUQQWLHHDZLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2,3)8-10(17)9-16-12-7-5-4-6-11(12)14-15-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one?
1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 101126285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).