1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one

C11H20N4O — CID 58297305

IUPAC1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nnn(C(C)(C)C)n1
InChIInChI=1S/C11H20N4O/c1-10(2,3)8(16)7-9-12-14-15(13-9)11(4,5)6/h7H2,1-6H3
InChIKeyNMULCPGNJLHERQ-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.59
Rot. Bonds2

About 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one

1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one (PubChem CID 58297305) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one
PubChem CID58297305
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nnn(C(C)(C)C)n1
InChIInChI=1S/C11H20N4O/c1-10(2,3)8(16)7-9-12-14-15(13-9)11(4,5)6/h7H2,1-6H3
InChIKeyNMULCPGNJLHERQ-UHFFFAOYSA-N
XLogP1.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one (CID 58297305) is 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1nnn(C(C)(C)C)n1.
What is the InChIKey of 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one?
The InChIKey is NMULCPGNJLHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-10(2,3)8(16)7-9-12-14-15(13-9)11(4,5)6/h7H2,1-6H3.
What are the key properties of 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one?
1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one has a molecular weight of 224.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyltetrazol-5-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58297305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).