5-[difluoro(nitro)methyl]-2H-tetrazole

C2HF2N5O2 — CID 2827682

IUPAC5-[difluoro(nitro)methyl]-2H-tetrazole
SMILESO=[N+]([O-])C(F)(F)c1nn[nH]n1
InChIInChI=1S/C2HF2N5O2/c3-2(4,9(10)11)1-5-7-8-6-1/h(H,5,6,7,8)
InChIKeyDHJJOGUUOKASLC-UHFFFAOYSA-N
MW165.06 g/mol
LogP-0.47
Rot. Bonds2

About 5-[difluoro(nitro)methyl]-2H-tetrazole

5-[difluoro(nitro)methyl]-2H-tetrazole (PubChem CID 2827682) has the molecular formula C2HF2N5O2 and a molecular weight of 165.06 g/mol. Its IUPAC name is 5-[difluoro(nitro)methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[difluoro(nitro)methyl]-2H-tetrazole
PubChem CID2827682
Molecular FormulaC2HF2N5O2
Molecular Weight165.06 g/mol
Exact Mass165.01
IUPAC Name5-[difluoro(nitro)methyl]-2H-tetrazole
SMILESO=[N+]([O-])C(F)(F)c1nn[nH]n1
InChIInChI=1S/C2HF2N5O2/c3-2(4,9(10)11)1-5-7-8-6-1/h(H,5,6,7,8)
InChIKeyDHJJOGUUOKASLC-UHFFFAOYSA-N
XLogP-0.47
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.06
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(nitro)methyl]-2H-tetrazole?
The IUPAC name of 5-[difluoro(nitro)methyl]-2H-tetrazole (CID 2827682) is 5-[difluoro(nitro)methyl]-2H-tetrazole.
What is the SMILES notation for 5-[difluoro(nitro)methyl]-2H-tetrazole?
The canonical SMILES for 5-[difluoro(nitro)methyl]-2H-tetrazole is O=[N+]([O-])C(F)(F)c1nn[nH]n1.
What is the InChIKey of 5-[difluoro(nitro)methyl]-2H-tetrazole?
The InChIKey is DHJJOGUUOKASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF2N5O2/c3-2(4,9(10)11)1-5-7-8-6-1/h(H,5,6,7,8).
What are the key properties of 5-[difluoro(nitro)methyl]-2H-tetrazole?
5-[difluoro(nitro)methyl]-2H-tetrazole has a molecular weight of 165.06 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(nitro)methyl]-2H-tetrazole is sourced from PubChem (CID 2827682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).