7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C13H8Cl2N4O3 — CID 2905226

IUPAC7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(Cl)cc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N4O3/c1-6-2-3-7(14)4-9(6)16-10-5-8(15)11-12(18-22-17-11)13(10)19(20)21/h2-5,16H,1H3
InChIKeyUYPPZDBHEFQPQJ-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.49
Rot. Bonds3

About 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2905226) has the molecular formula C13H8Cl2N4O3 and a molecular weight of 339.14 g/mol. Its IUPAC name is 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2905226
Molecular FormulaC13H8Cl2N4O3
Molecular Weight339.14 g/mol
Exact Mass338.00
IUPAC Name7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(Cl)cc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N4O3/c1-6-2-3-7(14)4-9(6)16-10-5-8(15)11-12(18-22-17-11)13(10)19(20)21/h2-5,16H,1H3
InChIKeyUYPPZDBHEFQPQJ-UHFFFAOYSA-N
XLogP4.49
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.49
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 7-chloro-N-(5-chloro-2-methylphenyl)-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 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2905226) is 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is Cc1ccc(Cl)cc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is UYPPZDBHEFQPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O3/c1-6-2-3-7(14)4-9(6)16-10-5-8(15)11-12(18-22-17-11)13(10)19(20)21/h2-5,16H,1H3.
What are the key properties of 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 339.14 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(5-chloro-2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2905226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).