5,7-dinitro-3-phenyl-2H-indazole

C13H8N4O4 — CID 135416134

IUPAC5,7-dinitro-3-phenyl-2H-indazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2n[nH]c(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N4O4/c18-16(19)9-6-10-12(8-4-2-1-3-5-8)14-15-13(10)11(7-9)17(20)21/h1-7H,(H,14,15)
InChIKeyPFUCNMYKIVKBEV-UHFFFAOYSA-N
MW284.23 g/mol
LogP3.05
Rot. Bonds3

About 5,7-dinitro-3-phenyl-2H-indazole

5,7-dinitro-3-phenyl-2H-indazole (PubChem CID 135416134) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 5,7-dinitro-3-phenyl-2H-indazole.

Molecular Properties

Compound Name5,7-dinitro-3-phenyl-2H-indazole
PubChem CID135416134
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name5,7-dinitro-3-phenyl-2H-indazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2n[nH]c(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N4O4/c18-16(19)9-6-10-12(8-4-2-1-3-5-8)14-15-13(10)11(7-9)17(20)21/h1-7H,(H,14,15)
InChIKeyPFUCNMYKIVKBEV-UHFFFAOYSA-N
XLogP3.05
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5,7-dinitro-3-phenyl-2H-indazole?
The IUPAC name of 5,7-dinitro-3-phenyl-2H-indazole (CID 135416134) is 5,7-dinitro-3-phenyl-2H-indazole.
What is the SMILES notation for 5,7-dinitro-3-phenyl-2H-indazole?
The canonical SMILES for 5,7-dinitro-3-phenyl-2H-indazole is O=[N+]([O-])c1cc([N+](=O)[O-])c2n[nH]c(-c3ccccc3)c2c1.
What is the InChIKey of 5,7-dinitro-3-phenyl-2H-indazole?
The InChIKey is PFUCNMYKIVKBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-16(19)9-6-10-12(8-4-2-1-3-5-8)14-15-13(10)11(7-9)17(20)21/h1-7H,(H,14,15).
What are the key properties of 5,7-dinitro-3-phenyl-2H-indazole?
5,7-dinitro-3-phenyl-2H-indazole has a molecular weight of 284.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-3-phenyl-2H-indazole is sourced from PubChem (CID 135416134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).