2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole

C12H11F2N5O2 — CID 171656405

IUPAC2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
SMILESCc1ccc(-c2nnn(C3CC(F)(F)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N5O2/c1-7-2-3-8(4-10(7)19(20)21)11-15-17-18(16-11)9-5-12(13,14)6-9/h2-4,9H,5-6H2,1H3
InChIKeyGCXBCYONBFRKKY-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.53
Rot. Bonds3

About 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole

2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole (PubChem CID 171656405) has the molecular formula C12H11F2N5O2 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
PubChem CID171656405
Molecular FormulaC12H11F2N5O2
Molecular Weight295.25 g/mol
Exact Mass295.09
IUPAC Name2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole
SMILESCc1ccc(-c2nnn(C3CC(F)(F)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N5O2/c1-7-2-3-8(4-10(7)19(20)21)11-15-17-18(16-11)9-5-12(13,14)6-9/h2-4,9H,5-6H2,1H3
InChIKeyGCXBCYONBFRKKY-UHFFFAOYSA-N
XLogP2.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.53
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'}

Analyze 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole (CID 171656405) is 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole is Cc1ccc(-c2nnn(C3CC(F)(F)C3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
The InChIKey is GCXBCYONBFRKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5O2/c1-7-2-3-8(4-10(7)19(20)21)11-15-17-18(16-11)9-5-12(13,14)6-9/h2-4,9H,5-6H2,1H3.
What are the key properties of 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole?
2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole has a molecular weight of 295.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-5-(4-methyl-3-nitrophenyl)tetrazole is sourced from PubChem (CID 171656405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).