5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one

C8H14N4O2 — CID 107047096

IUPAC5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCOCCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-12-10-8(9-11-12)6-7(13)4-3-5-14-2/h3-6H2,1-2H3
InChIKeyYQNBXGCDHPHBEK-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.25
Rot. Bonds6

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

5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107047096) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107047096
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCOCCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-12-10-8(9-11-12)6-7(13)4-3-5-14-2/h3-6H2,1-2H3
InChIKeyYQNBXGCDHPHBEK-UHFFFAOYSA-N
XLogP-0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107047096) is 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one is COCCCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is YQNBXGCDHPHBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-12-10-8(9-11-12)6-7(13)4-3-5-14-2/h3-6H2,1-2H3.
What are the key properties of 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one?
5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 198.23 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107047096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).