5-nitro-3-phenyl-1H-indazole

C13H9N3O2 — CID 617444

IUPAC5-nitro-3-phenyl-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1
InChIInChI=1S/C13H9N3O2/c17-16(18)10-6-7-12-11(8-10)13(15-14-12)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyXTLYDYMVKAGVIN-UHFFFAOYSA-N
MW239.23 g/mol
LogP3.14
Rot. Bonds2

About 5-nitro-3-phenyl-1H-indazole

5-nitro-3-phenyl-1H-indazole (PubChem CID 617444) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-nitro-3-phenyl-1H-indazole.

Molecular Properties

Compound Name5-nitro-3-phenyl-1H-indazole
PubChem CID617444
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name5-nitro-3-phenyl-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1
InChIInChI=1S/C13H9N3O2/c17-16(18)10-6-7-12-11(8-10)13(15-14-12)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyXTLYDYMVKAGVIN-UHFFFAOYSA-N
XLogP3.14
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitro-3-phenyl-1H-indazole?
The IUPAC name of 5-nitro-3-phenyl-1H-indazole (CID 617444) is 5-nitro-3-phenyl-1H-indazole.
What is the SMILES notation for 5-nitro-3-phenyl-1H-indazole?
The canonical SMILES for 5-nitro-3-phenyl-1H-indazole is O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1.
What is the InChIKey of 5-nitro-3-phenyl-1H-indazole?
The InChIKey is XTLYDYMVKAGVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-16(18)10-6-7-12-11(8-10)13(15-14-12)9-4-2-1-3-5-9/h1-8H,(H,14,15).
What are the key properties of 5-nitro-3-phenyl-1H-indazole?
5-nitro-3-phenyl-1H-indazole has a molecular weight of 239.23 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-1H-indazole is sourced from PubChem (CID 617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).