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

C8H14N4O — CID 11816240

IUPAC3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C8H14N4O/c1-8(2,3)6(13)5-7-9-11-12(4)10-7/h5H2,1-4H3
InChIKeyDZYDIMGSQQLEGS-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.37
Rot. Bonds2

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

3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 11816240) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID11816240
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C8H14N4O/c1-8(2,3)6(13)5-7-9-11-12(4)10-7/h5H2,1-4H3
InChIKeyDZYDIMGSQQLEGS-UHFFFAOYSA-N
XLogP0.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one (CID 11816240) is 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one is Cn1nnc(CC(=O)C(C)(C)C)n1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is DZYDIMGSQQLEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,3)6(13)5-7-9-11-12(4)10-7/h5H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one?
3,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 182.23 g/mol, XLogP of 0.37, 2 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)butan-2-one is sourced from PubChem (CID 11816240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).