4-nitro-1,2-dihydroindazol-3-one

C7H5N3O3 — CID 24728192

IUPAC4-nitro-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C7H5N3O3/c11-7-6-4(8-9-7)2-1-3-5(6)10(12)13/h1-3H,(H2,8,9,11)
InChIKeyJIYHKUVJNVDYQH-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.76
Rot. Bonds1

About 4-nitro-1,2-dihydroindazol-3-one

4-nitro-1,2-dihydroindazol-3-one (PubChem CID 24728192) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 4-nitro-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name4-nitro-1,2-dihydroindazol-3-one
PubChem CID24728192
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name4-nitro-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C7H5N3O3/c11-7-6-4(8-9-7)2-1-3-5(6)10(12)13/h1-3H,(H2,8,9,11)
InChIKeyJIYHKUVJNVDYQH-UHFFFAOYSA-N
XLogP0.76
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-nitro-1,2-dihydroindazol-3-one?
The IUPAC name of 4-nitro-1,2-dihydroindazol-3-one (CID 24728192) is 4-nitro-1,2-dihydroindazol-3-one.
What is the SMILES notation for 4-nitro-1,2-dihydroindazol-3-one?
The canonical SMILES for 4-nitro-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cccc([N+](=O)[O-])c12.
What is the InChIKey of 4-nitro-1,2-dihydroindazol-3-one?
The InChIKey is JIYHKUVJNVDYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c11-7-6-4(8-9-7)2-1-3-5(6)10(12)13/h1-3H,(H2,8,9,11).
What are the key properties of 4-nitro-1,2-dihydroindazol-3-one?
4-nitro-1,2-dihydroindazol-3-one has a molecular weight of 179.14 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,2-dihydroindazol-3-one is sourced from PubChem (CID 24728192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).