1-ethyl-5,7-dinitroindazole

C9H8N4O4 — CID 170170477

IUPAC1-ethyl-5,7-dinitroindazole
SMILESCCn1ncc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C9H8N4O4/c1-2-11-9-6(5-10-11)3-7(12(14)15)4-8(9)13(16)17/h3-5H,2H2,1H3
InChIKeyFPIZETJQUAGKJB-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.87
Rot. Bonds3

About 1-ethyl-5,7-dinitroindazole

1-ethyl-5,7-dinitroindazole (PubChem CID 170170477) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-ethyl-5,7-dinitroindazole.

Molecular Properties

Compound Name1-ethyl-5,7-dinitroindazole
PubChem CID170170477
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name1-ethyl-5,7-dinitroindazole
SMILESCCn1ncc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C9H8N4O4/c1-2-11-9-6(5-10-11)3-7(12(14)15)4-8(9)13(16)17/h3-5H,2H2,1H3
InChIKeyFPIZETJQUAGKJB-UHFFFAOYSA-N
XLogP1.87
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.87
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 1-ethyl-5,7-dinitroindazole?
The IUPAC name of 1-ethyl-5,7-dinitroindazole (CID 170170477) is 1-ethyl-5,7-dinitroindazole.
What is the SMILES notation for 1-ethyl-5,7-dinitroindazole?
The canonical SMILES for 1-ethyl-5,7-dinitroindazole is CCn1ncc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1-ethyl-5,7-dinitroindazole?
The InChIKey is FPIZETJQUAGKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-2-11-9-6(5-10-11)3-7(12(14)15)4-8(9)13(16)17/h3-5H,2H2,1H3.
What are the key properties of 1-ethyl-5,7-dinitroindazole?
1-ethyl-5,7-dinitroindazole has a molecular weight of 236.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,7-dinitroindazole is sourced from PubChem (CID 170170477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).