3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one

C9H16N4O — CID 107063185

IUPAC3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCC(C)(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O/c1-5-9(2,3)7(14)6-8-10-12-13(4)11-8/h5-6H2,1-4H3
InChIKeyHEJWNMBNNIRXLU-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.76
Rot. Bonds4

About 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one

3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107063185) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107063185
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCC(C)(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O/c1-5-9(2,3)7(14)6-8-10-12-13(4)11-8/h5-6H2,1-4H3
InChIKeyHEJWNMBNNIRXLU-UHFFFAOYSA-N
XLogP0.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclopropyl-2-(2-methyltetrazol-5-yl)ethanone
CID 11378701
3,3-Dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 11816240
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 58128998
1-(2-Tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one
CID 58297305
3,3-Dimethyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 69535159
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
3,3,4-trimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 160281769
3-Methyl-1-(2-propan-2-yltetrazol-5-yl)butan-2-one
CID 177981072
4,4-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044503
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044506
3-Methyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 107044508

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107063185) is 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one is CCC(C)(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is HEJWNMBNNIRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-5-9(2,3)7(14)6-8-10-12-13(4)11-8/h5-6H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107063185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).