3-iodo-1-methyl-4-nitrosoindazole

C8H6IN3O — CID 89093597

IUPAC3-iodo-1-methyl-4-nitrosoindazole
SMILESCn1nc(I)c2c(N=O)cccc21
InChIInChI=1S/C8H6IN3O/c1-12-6-4-2-3-5(11-13)7(6)8(9)10-12/h2-4H,1H3
InChIKeyKDXFAFWZUQSDHS-UHFFFAOYSA-N
MW287.06 g/mol
LogP2.58
Rot. Bonds1

About 3-iodo-1-methyl-4-nitrosoindazole

3-iodo-1-methyl-4-nitrosoindazole (PubChem CID 89093597) has the molecular formula C8H6IN3O and a molecular weight of 287.06 g/mol. Its IUPAC name is 3-iodo-1-methyl-4-nitrosoindazole.

Molecular Properties

Compound Name3-iodo-1-methyl-4-nitrosoindazole
PubChem CID89093597
Molecular FormulaC8H6IN3O
Molecular Weight287.06 g/mol
Exact Mass286.96
IUPAC Name3-iodo-1-methyl-4-nitrosoindazole
SMILESCn1nc(I)c2c(N=O)cccc21
InChIInChI=1S/C8H6IN3O/c1-12-6-4-2-3-5(11-13)7(6)8(9)10-12/h2-4H,1H3
InChIKeyKDXFAFWZUQSDHS-UHFFFAOYSA-N
XLogP2.58
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methyl-4-nitrosoindazole?
The IUPAC name of 3-iodo-1-methyl-4-nitrosoindazole (CID 89093597) is 3-iodo-1-methyl-4-nitrosoindazole.
What is the SMILES notation for 3-iodo-1-methyl-4-nitrosoindazole?
The canonical SMILES for 3-iodo-1-methyl-4-nitrosoindazole is Cn1nc(I)c2c(N=O)cccc21.
What is the InChIKey of 3-iodo-1-methyl-4-nitrosoindazole?
The InChIKey is KDXFAFWZUQSDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3O/c1-12-6-4-2-3-5(11-13)7(6)8(9)10-12/h2-4H,1H3.
What are the key properties of 3-iodo-1-methyl-4-nitrosoindazole?
3-iodo-1-methyl-4-nitrosoindazole has a molecular weight of 287.06 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methyl-4-nitrosoindazole is sourced from PubChem (CID 89093597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).