2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole

C12H12FN5O2 — CID 171655847

IUPAC2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
SMILESCc1ccc(-c2nnn(C3CC(F)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-7-2-3-8(4-11(7)18(19)20)12-14-16-17(15-12)10-5-9(13)6-10/h2-4,9-10H,5-6H2,1H3
InChIKeyGSGMOKQTRCMZNL-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.23
Rot. Bonds3

About 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole

2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole (PubChem CID 171655847) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
PubChem CID171655847
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Name2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
SMILESCc1ccc(-c2nnn(C3CC(F)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-7-2-3-8(4-11(7)18(19)20)12-14-16-17(15-12)10-5-9(13)6-10/h2-4,9-10H,5-6H2,1H3
InChIKeyGSGMOKQTRCMZNL-UHFFFAOYSA-N
XLogP2.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
The IUPAC name of 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole (CID 171655847) is 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole.
What is the SMILES notation for 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
The canonical SMILES for 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole is Cc1ccc(-c2nnn(C3CC(F)C3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
The InChIKey is GSGMOKQTRCMZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-7-2-3-8(4-11(7)18(19)20)12-14-16-17(15-12)10-5-9(13)6-10/h2-4,9-10H,5-6H2,1H3.
What are the key properties of 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole has a molecular weight of 277.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole is sourced from PubChem (CID 171655847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).