3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one

C9H16N4O — CID 107063383

IUPAC3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCCCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O/c1-4-5-7(2)8(14)6-9-10-12-13(3)11-9/h7H,4-6H2,1-3H3
InChIKeyFHRYQXWTHZEOTK-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.76
Rot. Bonds5

About 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one

3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one (PubChem CID 107063383) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one
PubChem CID107063383
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCCCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O/c1-4-5-7(2)8(14)6-9-10-12-13(3)11-9/h7H,4-6H2,1-3H3
InChIKeyFHRYQXWTHZEOTK-UHFFFAOYSA-N
XLogP0.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
The IUPAC name of 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one (CID 107063383) is 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one.
What is the SMILES notation for 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
The canonical SMILES for 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one is CCCC(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
The InChIKey is FHRYQXWTHZEOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-4-5-7(2)8(14)6-9-10-12-13(3)11-9/h7H,4-6H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one?
3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyltetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 107063383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).