1-(5-nitroindazol-1-yl)ethanone

C9H7N3O3 — CID 23270880

IUPAC1-(5-nitroindazol-1-yl)ethanone
SMILESCC(=O)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H7N3O3/c1-6(13)11-9-3-2-8(12(14)15)4-7(9)5-10-11/h2-5H,1H3
InChIKeyJWCNYGFAYNMHPZ-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.60
Rot. Bonds1

About 1-(5-nitroindazol-1-yl)ethanone

1-(5-nitroindazol-1-yl)ethanone (PubChem CID 23270880) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1-(5-nitroindazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-nitroindazol-1-yl)ethanone
PubChem CID23270880
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name1-(5-nitroindazol-1-yl)ethanone
SMILESCC(=O)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H7N3O3/c1-6(13)11-9-3-2-8(12(14)15)4-7(9)5-10-11/h2-5H,1H3
InChIKeyJWCNYGFAYNMHPZ-UHFFFAOYSA-N
XLogP1.60
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-nitroindazol-1-yl)ethanone?
The IUPAC name of 1-(5-nitroindazol-1-yl)ethanone (CID 23270880) is 1-(5-nitroindazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-nitroindazol-1-yl)ethanone?
The canonical SMILES for 1-(5-nitroindazol-1-yl)ethanone is CC(=O)n1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(5-nitroindazol-1-yl)ethanone?
The InChIKey is JWCNYGFAYNMHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-6(13)11-9-3-2-8(12(14)15)4-7(9)5-10-11/h2-5H,1H3.
What are the key properties of 1-(5-nitroindazol-1-yl)ethanone?
1-(5-nitroindazol-1-yl)ethanone has a molecular weight of 205.17 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitroindazol-1-yl)ethanone is sourced from PubChem (CID 23270880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).