3,6-dinitro-1-phenylindazole

C13H8N4O4 — CID 13221052

IUPAC3,6-dinitro-1-phenylindazole
SMILESO=[N+]([O-])c1ccc2c([N+](=O)[O-])nn(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N4O4/c18-16(19)10-6-7-11-12(8-10)15(14-13(11)17(20)21)9-4-2-1-3-5-9/h1-8H
InChIKeyXMUNEJPXSYDHHL-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.84
Rot. Bonds3

About 3,6-dinitro-1-phenylindazole

3,6-dinitro-1-phenylindazole (PubChem CID 13221052) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3,6-dinitro-1-phenylindazole.

Molecular Properties

Compound Name3,6-dinitro-1-phenylindazole
PubChem CID13221052
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name3,6-dinitro-1-phenylindazole
SMILESO=[N+]([O-])c1ccc2c([N+](=O)[O-])nn(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N4O4/c18-16(19)10-6-7-11-12(8-10)15(14-13(11)17(20)21)9-4-2-1-3-5-9/h1-8H
InChIKeyXMUNEJPXSYDHHL-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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Related Compounds

3,5-dinitro-1-phenylindazole
CID 13221051
3-iodo-1-(3-methylphenyl)-6-nitroindazole
CID 155713780
6-nitro-2-phenylphthalazin-1-one
CID 86148503
6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
CID 91824463
6-bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)indazole
CID 134230757
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
5-methyl-3-nitro-1,4-diphenylpyrazole
CID 145048719
3-nitro-1-phenyl-4,5,6,7-tetrahydroindazole
CID 139801411
6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde
CID 12023038
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356
9-benzyl-3,6-dinitrocarbazole
CID 5059102

Frequently Asked Questions

What is the IUPAC name of 3,6-dinitro-1-phenylindazole?
The IUPAC name of 3,6-dinitro-1-phenylindazole (CID 13221052) is 3,6-dinitro-1-phenylindazole.
What is the SMILES notation for 3,6-dinitro-1-phenylindazole?
The canonical SMILES for 3,6-dinitro-1-phenylindazole is O=[N+]([O-])c1ccc2c([N+](=O)[O-])nn(-c3ccccc3)c2c1.
What is the InChIKey of 3,6-dinitro-1-phenylindazole?
The InChIKey is XMUNEJPXSYDHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-16(19)10-6-7-11-12(8-10)15(14-13(11)17(20)21)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 3,6-dinitro-1-phenylindazole?
3,6-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 3,6-dinitro-1-phenylindazole is sourced from PubChem (CID 13221052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).