4-nitro-1-(oxan-2-yl)indazole

C12H13N3O3 — CID 59548298

IUPAC4-nitro-1-(oxan-2-yl)indazole
SMILESO=[N+]([O-])c1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C12H13N3O3/c16-15(17)11-5-3-4-10-9(11)8-13-14(10)12-6-1-2-7-18-12/h3-5,8,12H,1-2,6-7H2
InChIKeyWBLVYIILMHWATL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.64
Rot. Bonds2

About 4-nitro-1-(oxan-2-yl)indazole

4-nitro-1-(oxan-2-yl)indazole (PubChem CID 59548298) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name4-nitro-1-(oxan-2-yl)indazole
PubChem CID59548298
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-nitro-1-(oxan-2-yl)indazole
SMILESO=[N+]([O-])c1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C12H13N3O3/c16-15(17)11-5-3-4-10-9(11)8-13-14(10)12-6-1-2-7-18-12/h3-5,8,12H,1-2,6-7H2
InChIKeyWBLVYIILMHWATL-UHFFFAOYSA-N
XLogP2.64
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.64
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'}

Analyze 4-nitro-1-(oxan-2-yl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 4-nitro-1-(oxan-2-yl)indazole (CID 59548298) is 4-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 4-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 4-nitro-1-(oxan-2-yl)indazole is O=[N+]([O-])c1cccc2c1cnn2C1CCCCO1.
What is the InChIKey of 4-nitro-1-(oxan-2-yl)indazole?
The InChIKey is WBLVYIILMHWATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-15(17)11-5-3-4-10-9(11)8-13-14(10)12-6-1-2-7-18-12/h3-5,8,12H,1-2,6-7H2.
What are the key properties of 4-nitro-1-(oxan-2-yl)indazole?
4-nitro-1-(oxan-2-yl)indazole has a molecular weight of 247.25 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 59548298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).