3,5-dinitro-1-phenylindazole

C13H8N4O4 — CID 13221051

IUPAC3,5-dinitro-1-phenylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])nn2-c1ccccc1
InChIInChI=1S/C13H8N4O4/c18-16(19)10-6-7-12-11(8-10)13(17(20)21)14-15(12)9-4-2-1-3-5-9/h1-8H
InChIKeyWAJKPCWENOZTFU-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.84
Rot. Bonds3

About 3,5-dinitro-1-phenylindazole

3,5-dinitro-1-phenylindazole (PubChem CID 13221051) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3,5-dinitro-1-phenylindazole.

Molecular Properties

Compound Name3,5-dinitro-1-phenylindazole
PubChem CID13221051
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name3,5-dinitro-1-phenylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])nn2-c1ccccc1
InChIInChI=1S/C13H8N4O4/c18-16(19)10-6-7-12-11(8-10)13(17(20)21)14-15(12)9-4-2-1-3-5-9/h1-8H
InChIKeyWAJKPCWENOZTFU-UHFFFAOYSA-N
XLogP2.84
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-1-phenylindazole?
The IUPAC name of 3,5-dinitro-1-phenylindazole (CID 13221051) is 3,5-dinitro-1-phenylindazole.
What is the SMILES notation for 3,5-dinitro-1-phenylindazole?
The canonical SMILES for 3,5-dinitro-1-phenylindazole is O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])nn2-c1ccccc1.
What is the InChIKey of 3,5-dinitro-1-phenylindazole?
The InChIKey is WAJKPCWENOZTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-16(19)10-6-7-12-11(8-10)13(17(20)21)14-15(12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 3,5-dinitro-1-phenylindazole?
3,5-dinitro-1-phenylindazole has a molecular weight of 284.23 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1-phenylindazole is sourced from PubChem (CID 13221051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).