4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one

C7H12N4O2 — CID 107046923

IUPAC4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O2/c1-11-9-7(8-10-11)5-6(12)3-4-13-2/h3-5H2,1-2H3
InChIKeyXLRUHFXGRBMUJH-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.64
Rot. Bonds5

About 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one

4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107046923) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107046923
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOCCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O2/c1-11-9-7(8-10-11)5-6(12)3-4-13-2/h3-5H2,1-2H3
InChIKeyXLRUHFXGRBMUJH-UHFFFAOYSA-N
XLogP-0.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107046923) is 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one is COCCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is XLRUHFXGRBMUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-11-9-7(8-10-11)5-6(12)3-4-13-2/h3-5H2,1-2H3.
What are the key properties of 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 184.20 g/mol, XLogP of -0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107046923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).