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

C4H6N4O2 — CID 135718475

IUPAC4-(2-oxopropyl)-1H-tetrazol-5-one
SMILESCC(=O)Cn1nn[nH]c1=O
InChIInChI=1S/C4H6N4O2/c1-3(9)2-8-4(10)5-6-7-8/h2H2,1H3,(H,5,7,10)
InChIKeyUPSCHLGKPUGLFS-UHFFFAOYSA-N
MW142.12 g/mol
LogP-1.44
Rot. Bonds2

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

4-(2-oxopropyl)-1H-tetrazol-5-one (PubChem CID 135718475) has the molecular formula C4H6N4O2 and a molecular weight of 142.12 g/mol. Its IUPAC name is 4-(2-oxopropyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-(2-oxopropyl)-1H-tetrazol-5-one
PubChem CID135718475
Molecular FormulaC4H6N4O2
Molecular Weight142.12 g/mol
Exact Mass142.05
IUPAC Name4-(2-oxopropyl)-1H-tetrazol-5-one
SMILESCC(=O)Cn1nn[nH]c1=O
InChIInChI=1S/C4H6N4O2/c1-3(9)2-8-4(10)5-6-7-8/h2H2,1H3,(H,5,7,10)
InChIKeyUPSCHLGKPUGLFS-UHFFFAOYSA-N
XLogP-1.44
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Nitroso-1-(2-oxopropyl)urea
CID 119557
1-Methyl-4-(2-oxopropyl)tetrazol-5-one
CID 19886012
1-Ethyl-4-(2-oxopropyl)tetrazol-5-one
CID 54036166
1,3-Diamino-1-(2-oxopropyl)urea
CID 90868954
4-(2-oxobutyl)-1H-tetrazol-5-one
CID 135968490
4-(3-methyl-2-oxobutyl)-1H-tetrazol-5-one
CID 136000813
4-(3-oxobutan-2-yl)-1H-tetrazol-5-one
CID 136120842
4-(2-oxopentan-3-yl)-1H-tetrazol-5-one
CID 136168482
4-(3-oxopentan-2-yl)-1H-tetrazol-5-one
CID 136171428

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopropyl)-1H-tetrazol-5-one?
The IUPAC name of 4-(2-oxopropyl)-1H-tetrazol-5-one (CID 135718475) is 4-(2-oxopropyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-(2-oxopropyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-(2-oxopropyl)-1H-tetrazol-5-one is CC(=O)Cn1nn[nH]c1=O.
What is the InChIKey of 4-(2-oxopropyl)-1H-tetrazol-5-one?
The InChIKey is UPSCHLGKPUGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2/c1-3(9)2-8-4(10)5-6-7-8/h2H2,1H3,(H,5,7,10).
What are the key properties of 4-(2-oxopropyl)-1H-tetrazol-5-one?
4-(2-oxopropyl)-1H-tetrazol-5-one has a molecular weight of 142.12 g/mol, XLogP of -1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopropyl)-1H-tetrazol-5-one is sourced from PubChem (CID 135718475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).