4-(2-oxobutyl)-1H-tetrazol-5-one

C5H8N4O2 — CID 135968490

IUPAC4-(2-oxobutyl)-1H-tetrazol-5-one
SMILESCCC(=O)Cn1nn[nH]c1=O
InChIInChI=1S/C5H8N4O2/c1-2-4(10)3-9-5(11)6-7-8-9/h2-3H2,1H3,(H,6,8,11)
InChIKeyKQXJLXPHHLMUKB-UHFFFAOYSA-N
MW156.14 g/mol
LogP-1.05
Rot. Bonds3

About 4-(2-oxobutyl)-1H-tetrazol-5-one

4-(2-oxobutyl)-1H-tetrazol-5-one (PubChem CID 135968490) has the molecular formula C5H8N4O2 and a molecular weight of 156.14 g/mol. Its IUPAC name is 4-(2-oxobutyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-(2-oxobutyl)-1H-tetrazol-5-one
PubChem CID135968490
Molecular FormulaC5H8N4O2
Molecular Weight156.14 g/mol
Exact Mass156.06
IUPAC Name4-(2-oxobutyl)-1H-tetrazol-5-one
SMILESCCC(=O)Cn1nn[nH]c1=O
InChIInChI=1S/C5H8N4O2/c1-2-4(10)3-9-5(11)6-7-8-9/h2-3H2,1H3,(H,6,8,11)
InChIKeyKQXJLXPHHLMUKB-UHFFFAOYSA-N
XLogP-1.05
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxobutyl)-1H-tetrazol-5-one?
The IUPAC name of 4-(2-oxobutyl)-1H-tetrazol-5-one (CID 135968490) is 4-(2-oxobutyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-(2-oxobutyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-(2-oxobutyl)-1H-tetrazol-5-one is CCC(=O)Cn1nn[nH]c1=O.
What is the InChIKey of 4-(2-oxobutyl)-1H-tetrazol-5-one?
The InChIKey is KQXJLXPHHLMUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-2-4(10)3-9-5(11)6-7-8-9/h2-3H2,1H3,(H,6,8,11).
What are the key properties of 4-(2-oxobutyl)-1H-tetrazol-5-one?
4-(2-oxobutyl)-1H-tetrazol-5-one has a molecular weight of 156.14 g/mol, XLogP of -1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxobutyl)-1H-tetrazol-5-one is sourced from PubChem (CID 135968490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).