2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one

C8H14N4O — CID 140917317

IUPAC2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one
SMILESCC(C)C(=O)CCCc1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-6(2)7(13)4-3-5-8-9-11-12-10-8/h6H,3-5H2,1-2H3,(H,9,10,11,12)
InChIKeyVIPZXXOYBQKHSZ-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.75
Rot. Bonds5

About 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one

2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one (PubChem CID 140917317) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one
PubChem CID140917317
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one
SMILESCC(C)C(=O)CCCc1nn[nH]n1
InChIInChI=1S/C8H14N4O/c1-6(2)7(13)4-3-5-8-9-11-12-10-8/h6H,3-5H2,1-2H3,(H,9,10,11,12)
InChIKeyVIPZXXOYBQKHSZ-UHFFFAOYSA-N
XLogP0.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one?
The IUPAC name of 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one (CID 140917317) is 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one.
What is the SMILES notation for 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one?
The canonical SMILES for 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one is CC(C)C(=O)CCCc1nn[nH]n1.
What is the InChIKey of 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one?
The InChIKey is VIPZXXOYBQKHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-6(2)7(13)4-3-5-8-9-11-12-10-8/h6H,3-5H2,1-2H3,(H,9,10,11,12).
What are the key properties of 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one?
2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one has a molecular weight of 182.23 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2H-tetrazol-5-yl)hexan-3-one is sourced from PubChem (CID 140917317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).