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

C9H16N4O2 — CID 107047487

IUPAC3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCCCC(OC)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O2/c1-4-5-8(15-3)7(14)6-9-10-12-13(2)11-9/h8H,4-6H2,1-3H3
InChIKeyHHQRYQOEKOXJCP-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.14
Rot. Bonds6

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

3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one (PubChem CID 107047487) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
PubChem CID107047487
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCCCC(OC)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O2/c1-4-5-8(15-3)7(14)6-9-10-12-13(2)11-9/h8H,4-6H2,1-3H3
InChIKeyHHQRYQOEKOXJCP-UHFFFAOYSA-N
XLogP0.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
The IUPAC name of 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one (CID 107047487) is 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one.
What is the SMILES notation for 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
The canonical SMILES for 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one is CCCC(OC)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
The InChIKey is HHQRYQOEKOXJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-4-5-8(15-3)7(14)6-9-10-12-13(2)11-9/h8H,4-6H2,1-3H3.
What are the key properties of 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one has a molecular weight of 212.25 g/mol, XLogP of 0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 107047487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).