N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H9FN4O3 — CID 43395080

IUPACN-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c2nonc12
InChIInChI=1S/C13H9FN4O3/c14-9-3-1-8(2-4-9)7-15-10-5-6-11(18(19)20)13-12(10)16-21-17-13/h1-6,15H,7H2
InChIKeyRDXDHYYYJLUMQE-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.88
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 43395080) has the molecular formula C13H9FN4O3 and a molecular weight of 288.24 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID43395080
Molecular FormulaC13H9FN4O3
Molecular Weight288.24 g/mol
Exact Mass288.07
IUPAC NameN-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c2nonc12
InChIInChI=1S/C13H9FN4O3/c14-9-3-1-8(2-4-9)7-15-10-5-6-11(18(19)20)13-12(10)16-21-17-13/h1-6,15H,7H2
InChIKeyRDXDHYYYJLUMQE-UHFFFAOYSA-N
XLogP2.88
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.88
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'}

Analyze N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
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
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-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300
5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
CID 15564667
N-(2,5-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15999200
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 43395080) is N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c2nonc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is RDXDHYYYJLUMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3/c14-9-3-1-8(2-4-9)7-15-10-5-6-11(18(19)20)13-12(10)16-21-17-13/h1-6,15H,7H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 288.24 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43395080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).