3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one

C9H16N4O2 — CID 107047489

IUPAC3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCOC(C(=O)Cc1nnn(C)n1)C(C)C
InChIInChI=1S/C9H16N4O2/c1-6(2)9(15-4)7(14)5-8-10-12-13(3)11-8/h6,9H,5H2,1-4H3
InChIKeyJLLPBZZGLCQRNC-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.01
Rot. Bonds5

About 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one

3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107047489) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107047489
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCOC(C(=O)Cc1nnn(C)n1)C(C)C
InChIInChI=1S/C9H16N4O2/c1-6(2)9(15-4)7(14)5-8-10-12-13(3)11-8/h6,9H,5H2,1-4H3
InChIKeyJLLPBZZGLCQRNC-UHFFFAOYSA-N
XLogP-0.01
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107047489) is 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one is COC(C(=O)Cc1nnn(C)n1)C(C)C.
What is the InChIKey of 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is JLLPBZZGLCQRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(2)9(15-4)7(14)5-8-10-12-13(3)11-8/h6,9H,5H2,1-4H3.
What are the key properties of 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 212.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107047489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).