1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one

C9H16N4O — CID 134572277

IUPAC1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(CC(C)(C)C)n1
InChIInChI=1S/C9H16N4O/c1-7(14)6-13-11-8(10-12-13)5-9(2,3)4/h5-6H2,1-4H3
InChIKeyIQNYOMFQHIZZKY-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.85
Rot. Bonds3

About 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one

1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one (PubChem CID 134572277) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one
PubChem CID134572277
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(CC(C)(C)C)n1
InChIInChI=1S/C9H16N4O/c1-7(14)6-13-11-8(10-12-13)5-9(2,3)4/h5-6H2,1-4H3
InChIKeyIQNYOMFQHIZZKY-UHFFFAOYSA-N
XLogP0.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Methyltetrazol-2-yl)propan-2-one
CID 1382049
3,3-Dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 11816240
2-Butyl-5-(2,2-dimethylpropyl)tetrazole
CID 69030696
5-(2,2-Dimethylpropyl)-2-ethyltetrazole
CID 69032111
2,5-Bis(2,2-dimethylpropyl)tetrazole
CID 69033875
5-(2,2-Dimethylpropyl)-2-propyltetrazole
CID 69033946
3,3-Dimethyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 69535159
1-(5-Tert-butyltetrazol-2-yl)propan-2-one
CID 90145720
3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-2-one
CID 137470755
3-Methyl-1-(2-propyltetrazol-5-yl)butan-2-one
CID 137470757
2-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one
CID 140915665
Ethane;1-(2-ethyltetrazol-5-yl)propan-2-one
CID 145288441

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one (CID 134572277) is 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one is CC(=O)Cn1nnc(CC(C)(C)C)n1.
What is the InChIKey of 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one?
The InChIKey is IQNYOMFQHIZZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-7(14)6-13-11-8(10-12-13)5-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one?
1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylpropyl)tetrazol-2-yl]propan-2-one is sourced from PubChem (CID 134572277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).