N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

C13H8ClFN4O3 — CID 71575229

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2Cl)ccc2nonc12
InChIInChI=1S/C13H8ClFN4O3/c14-9-5-8(15)2-1-7(9)6-16-11-4-3-10-12(18-22-17-10)13(11)19(20)21/h1-5,16H,6H2
InChIKeyGJLPBJAKALWNPH-UHFFFAOYSA-N
MW322.68 g/mol
LogP3.54
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575229) has the molecular formula C13H8ClFN4O3 and a molecular weight of 322.68 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575229
Molecular FormulaC13H8ClFN4O3
Molecular Weight322.68 g/mol
Exact Mass322.03
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2Cl)ccc2nonc12
InChIInChI=1S/C13H8ClFN4O3/c14-9-5-8(15)2-1-7(9)6-16-11-4-3-10-12(18-22-17-10)13(11)19(20)21/h1-5,16H,6H2
InChIKeyGJLPBJAKALWNPH-UHFFFAOYSA-N
XLogP3.54
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 53.54
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-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine 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 N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575229) is N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(NCc2ccc(F)cc2Cl)ccc2nonc12.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is GJLPBJAKALWNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O3/c14-9-5-8(15)2-1-7(9)6-16-11-4-3-10-12(18-22-17-10)13(11)19(20)21/h1-5,16H,6H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 322.68 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).