2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole

C11H10F2N6O2 — CID 58296070

IUPAC2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole
SMILESO=[N+]([O-])c1cc(F)c(N2CCC(n3ncnn3)C2)c(F)c1
InChIInChI=1S/C11H10F2N6O2/c12-9-3-8(19(20)21)4-10(13)11(9)17-2-1-7(5-17)18-15-6-14-16-18/h3-4,6-7H,1-2,5H2
InChIKeyXPUWJVXLUWXUCU-UHFFFAOYSA-N
MW296.24 g/mol
LogP1.31
Rot. Bonds3

About 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole

2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole (PubChem CID 58296070) has the molecular formula C11H10F2N6O2 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole.

Molecular Properties

Compound Name2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole
PubChem CID58296070
Molecular FormulaC11H10F2N6O2
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Name2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole
SMILESO=[N+]([O-])c1cc(F)c(N2CCC(n3ncnn3)C2)c(F)c1
InChIInChI=1S/C11H10F2N6O2/c12-9-3-8(19(20)21)4-10(13)11(9)17-2-1-7(5-17)18-15-6-14-16-18/h3-4,6-7H,1-2,5H2
InChIKeyXPUWJVXLUWXUCU-UHFFFAOYSA-N
XLogP1.31
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole?
The IUPAC name of 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole (CID 58296070) is 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole.
What is the SMILES notation for 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole?
The canonical SMILES for 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole is O=[N+]([O-])c1cc(F)c(N2CCC(n3ncnn3)C2)c(F)c1.
What is the InChIKey of 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole?
The InChIKey is XPUWJVXLUWXUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N6O2/c12-9-3-8(19(20)21)4-10(13)11(9)17-2-1-7(5-17)18-15-6-14-16-18/h3-4,6-7H,1-2,5H2.
What are the key properties of 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole?
2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole has a molecular weight of 296.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole is sourced from PubChem (CID 58296070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).