5-butyl-1-nitrotetrazole

C5H9N5O2 — CID 69033000

IUPAC5-butyl-1-nitrotetrazole
SMILESCCCCc1nnnn1[N+](=O)[O-]
InChIInChI=1S/C5H9N5O2/c1-2-3-4-5-6-7-8-9(5)10(11)12/h2-4H2,1H3
InChIKeyVEUALBZRNRRKKK-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.06
Rot. Bonds4

About 5-butyl-1-nitrotetrazole

5-butyl-1-nitrotetrazole (PubChem CID 69033000) has the molecular formula C5H9N5O2 and a molecular weight of 171.16 g/mol. Its IUPAC name is 5-butyl-1-nitrotetrazole.

Molecular Properties

Compound Name5-butyl-1-nitrotetrazole
PubChem CID69033000
Molecular FormulaC5H9N5O2
Molecular Weight171.16 g/mol
Exact Mass171.08
IUPAC Name5-butyl-1-nitrotetrazole
SMILESCCCCc1nnnn1[N+](=O)[O-]
InChIInChI=1S/C5H9N5O2/c1-2-3-4-5-6-7-8-9(5)10(11)12/h2-4H2,1H3
InChIKeyVEUALBZRNRRKKK-UHFFFAOYSA-N
XLogP0.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-butyl-1-phenyltetrazole
CID 69031432
5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole
CID 87665284
1-butyl-5-propyltetrazole
CID 69032145
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid
CID 114754261
3-(5-nonyltetrazol-1-yl)butanoic acid
CID 66043035
1-pentyl-5-[(1-pentyltetrazol-5-yl)methyl]tetrazole
CID 67260727
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
CID 27143161
[1-[(4-butylphenyl)methyl]tetrazol-5-yl]methanamine
CID 112518468
1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole
CID 60558969

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-nitrotetrazole?
The IUPAC name of 5-butyl-1-nitrotetrazole (CID 69033000) is 5-butyl-1-nitrotetrazole.
What is the SMILES notation for 5-butyl-1-nitrotetrazole?
The canonical SMILES for 5-butyl-1-nitrotetrazole is CCCCc1nnnn1[N+](=O)[O-].
What is the InChIKey of 5-butyl-1-nitrotetrazole?
The InChIKey is VEUALBZRNRRKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O2/c1-2-3-4-5-6-7-8-9(5)10(11)12/h2-4H2,1H3.
What are the key properties of 5-butyl-1-nitrotetrazole?
5-butyl-1-nitrotetrazole has a molecular weight of 171.16 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-nitrotetrazole is sourced from PubChem (CID 69033000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).