N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C12H7FN4O3 — CID 2836648

IUPACN-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(F)c2)ccc2nonc12
InChIInChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKeyQMETXUTZEYHEJB-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.01
Rot. Bonds3

About N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2836648) has the molecular formula C12H7FN4O3 and a molecular weight of 274.21 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2836648
Molecular FormulaC12H7FN4O3
Molecular Weight274.21 g/mol
Exact Mass274.05
IUPAC NameN-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(F)c2)ccc2nonc12
InChIInChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKeyQMETXUTZEYHEJB-UHFFFAOYSA-N
XLogP3.01
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
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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Related Compounds

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
N-(3-Chloro-5-Fluorophenyl)-4-Nitro-2,1,3-Benzoxadiazol-5-Amine
CID 70697712
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
N-methyl-7-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
CID 2939673
4-Amino-7-nitrobenzofurazan
CID 601894
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
4-Nitro-2,1,3-benzoxadiazol-5-amine
CID 555700
5-Nitro-1-phenyl-1H-benzotriazole
CID 259995
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2836648) is N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cccc(F)c2)ccc2nonc12.
What is the InChIKey of N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is QMETXUTZEYHEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H.
What are the key properties of N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 274.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2836648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).