1-(2-methyltetrazol-5-yl)butane-1,3-dione

C6H8N4O2 — CID 165474355

IUPAC1-(2-methyltetrazol-5-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1nnn(C)n1
InChIInChI=1S/C6H8N4O2/c1-4(11)3-5(12)6-7-9-10(2)8-6/h3H2,1-2H3
InChIKeyXQYWOAJEUFOYTO-UHFFFAOYSA-N
MW168.16 g/mol
LogP-0.63
Rot. Bonds3

About 1-(2-methyltetrazol-5-yl)butane-1,3-dione

1-(2-methyltetrazol-5-yl)butane-1,3-dione (PubChem CID 165474355) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)butane-1,3-dione
PubChem CID165474355
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name1-(2-methyltetrazol-5-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1nnn(C)n1
InChIInChI=1S/C6H8N4O2/c1-4(11)3-5(12)6-7-9-10(2)8-6/h3H2,1-2H3
InChIKeyXQYWOAJEUFOYTO-UHFFFAOYSA-N
XLogP-0.63
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)butane-1,3-dione?
The IUPAC name of 1-(2-methyltetrazol-5-yl)butane-1,3-dione (CID 165474355) is 1-(2-methyltetrazol-5-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)butane-1,3-dione?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)butane-1,3-dione is CC(=O)CC(=O)c1nnn(C)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)butane-1,3-dione?
The InChIKey is XQYWOAJEUFOYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-4(11)3-5(12)6-7-9-10(2)8-6/h3H2,1-2H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)butane-1,3-dione?
1-(2-methyltetrazol-5-yl)butane-1,3-dione has a molecular weight of 168.16 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltetrazol-5-yl)butane-1,3-dione is sourced from PubChem (CID 165474355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).