3-iodo-6-nitro-1-(oxan-2-yl)indazole

C12H12IN3O3 — CID 23577850

IUPAC3-iodo-6-nitro-1-(oxan-2-yl)indazole
SMILESO=[N+]([O-])c1ccc2c(I)nn(C3CCCCO3)c2c1
InChIInChI=1S/C12H12IN3O3/c13-12-9-5-4-8(16(17)18)7-10(9)15(14-12)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2
InChIKeyBLNITUQUAUXMJG-UHFFFAOYSA-N
MW373.15 g/mol
LogP3.25
Rot. Bonds2

About 3-iodo-6-nitro-1-(oxan-2-yl)indazole

3-iodo-6-nitro-1-(oxan-2-yl)indazole (PubChem CID 23577850) has the molecular formula C12H12IN3O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is 3-iodo-6-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-iodo-6-nitro-1-(oxan-2-yl)indazole
PubChem CID23577850
Molecular FormulaC12H12IN3O3
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC Name3-iodo-6-nitro-1-(oxan-2-yl)indazole
SMILESO=[N+]([O-])c1ccc2c(I)nn(C3CCCCO3)c2c1
InChIInChI=1S/C12H12IN3O3/c13-12-9-5-4-8(16(17)18)7-10(9)15(14-12)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2
InChIKeyBLNITUQUAUXMJG-UHFFFAOYSA-N
XLogP3.25
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 3-iodo-6-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 3-iodo-6-nitro-1-(oxan-2-yl)indazole (CID 23577850) is 3-iodo-6-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-iodo-6-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-iodo-6-nitro-1-(oxan-2-yl)indazole is O=[N+]([O-])c1ccc2c(I)nn(C3CCCCO3)c2c1.
What is the InChIKey of 3-iodo-6-nitro-1-(oxan-2-yl)indazole?
The InChIKey is BLNITUQUAUXMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3/c13-12-9-5-4-8(16(17)18)7-10(9)15(14-12)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2.
What are the key properties of 3-iodo-6-nitro-1-(oxan-2-yl)indazole?
3-iodo-6-nitro-1-(oxan-2-yl)indazole has a molecular weight of 373.15 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 23577850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).