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

C8H14N4O — CID 107044501

IUPAC1-(2-methyltetrazol-5-yl)hexan-3-one
SMILESCCCC(=O)CCc1nnn(C)n1
InChIInChI=1S/C8H14N4O/c1-3-4-7(13)5-6-8-9-11-12(2)10-8/h3-6H2,1-2H3
InChIKeyVGSSXCQYQZPJSC-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.51
Rot. Bonds5

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

1-(2-methyltetrazol-5-yl)hexan-3-one (PubChem CID 107044501) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)hexan-3-one.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)hexan-3-one
PubChem CID107044501
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name1-(2-methyltetrazol-5-yl)hexan-3-one
SMILESCCCC(=O)CCc1nnn(C)n1
InChIInChI=1S/C8H14N4O/c1-3-4-7(13)5-6-8-9-11-12(2)10-8/h3-6H2,1-2H3
InChIKeyVGSSXCQYQZPJSC-UHFFFAOYSA-N
XLogP0.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)hexan-3-one?
The IUPAC name of 1-(2-methyltetrazol-5-yl)hexan-3-one (CID 107044501) is 1-(2-methyltetrazol-5-yl)hexan-3-one.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)hexan-3-one?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)hexan-3-one is CCCC(=O)CCc1nnn(C)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)hexan-3-one?
The InChIKey is VGSSXCQYQZPJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-3-4-7(13)5-6-8-9-11-12(2)10-8/h3-6H2,1-2H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)hexan-3-one?
1-(2-methyltetrazol-5-yl)hexan-3-one has a molecular weight of 182.23 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltetrazol-5-yl)hexan-3-one is sourced from PubChem (CID 107044501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).