1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one

C9H16N4O3 — CID 107047277

IUPAC1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O3/c1-4-15-9(16-5-2)7(14)6-8-10-12-13(3)11-8/h9H,4-6H2,1-3H3
InChIKeyWCBMOBZAUYYXGZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.28
Rot. Bonds7

About 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one

1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one (PubChem CID 107047277) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
PubChem CID107047277
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H16N4O3/c1-4-15-9(16-5-2)7(14)6-8-10-12-13(3)11-8/h9H,4-6H2,1-3H3
InChIKeyWCBMOBZAUYYXGZ-UHFFFAOYSA-N
XLogP-0.28
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one?
The IUPAC name of 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one (CID 107047277) is 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one.
What is the SMILES notation for 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one?
The canonical SMILES for 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one is CCOC(OCC)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one?
The InChIKey is WCBMOBZAUYYXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-4-15-9(16-5-2)7(14)6-8-10-12-13(3)11-8/h9H,4-6H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one?
1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one has a molecular weight of 228.25 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(2-methyltetrazol-5-yl)propan-2-one is sourced from PubChem (CID 107047277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).