1-ethyl-4-nitroindazole

C9H9N3O2 — CID 59548701

IUPAC1-ethyl-4-nitroindazole
SMILESCCn1ncc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C9H9N3O2/c1-2-11-8-4-3-5-9(12(13)14)7(8)6-10-11/h3-6H,2H2,1H3
InChIKeyOQZZNNUWJDOCBN-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.96
Rot. Bonds2

About 1-ethyl-4-nitroindazole

1-ethyl-4-nitroindazole (PubChem CID 59548701) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-ethyl-4-nitroindazole.

Molecular Properties

Compound Name1-ethyl-4-nitroindazole
PubChem CID59548701
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name1-ethyl-4-nitroindazole
SMILESCCn1ncc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C9H9N3O2/c1-2-11-8-4-3-5-9(12(13)14)7(8)6-10-11/h3-6H,2H2,1H3
InChIKeyOQZZNNUWJDOCBN-UHFFFAOYSA-N
XLogP1.96
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-nitroindazole?
The IUPAC name of 1-ethyl-4-nitroindazole (CID 59548701) is 1-ethyl-4-nitroindazole.
What is the SMILES notation for 1-ethyl-4-nitroindazole?
The canonical SMILES for 1-ethyl-4-nitroindazole is CCn1ncc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 1-ethyl-4-nitroindazole?
The InChIKey is OQZZNNUWJDOCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-11-8-4-3-5-9(12(13)14)7(8)6-10-11/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-4-nitroindazole?
1-ethyl-4-nitroindazole has a molecular weight of 191.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitroindazole is sourced from PubChem (CID 59548701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).