3-iodo-1-methyl-5-nitroindazole

C8H6IN3O2 — CID 56773842

IUPAC3-iodo-1-methyl-5-nitroindazole
SMILESCn1nc(I)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H6IN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)8(9)10-11/h2-4H,1H3
InChIKeyPWYBPNMCKJCWAW-UHFFFAOYSA-N
MW303.06 g/mol
LogP2.09
Rot. Bonds1

About 3-iodo-1-methyl-5-nitroindazole

3-iodo-1-methyl-5-nitroindazole (PubChem CID 56773842) has the molecular formula C8H6IN3O2 and a molecular weight of 303.06 g/mol. Its IUPAC name is 3-iodo-1-methyl-5-nitroindazole.

Molecular Properties

Compound Name3-iodo-1-methyl-5-nitroindazole
PubChem CID56773842
Molecular FormulaC8H6IN3O2
Molecular Weight303.06 g/mol
Exact Mass302.95
IUPAC Name3-iodo-1-methyl-5-nitroindazole
SMILESCn1nc(I)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H6IN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)8(9)10-11/h2-4H,1H3
InChIKeyPWYBPNMCKJCWAW-UHFFFAOYSA-N
XLogP2.09
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-methyl-5-nitroindazole?
The IUPAC name of 3-iodo-1-methyl-5-nitroindazole (CID 56773842) is 3-iodo-1-methyl-5-nitroindazole.
What is the SMILES notation for 3-iodo-1-methyl-5-nitroindazole?
The canonical SMILES for 3-iodo-1-methyl-5-nitroindazole is Cn1nc(I)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-iodo-1-methyl-5-nitroindazole?
The InChIKey is PWYBPNMCKJCWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)8(9)10-11/h2-4H,1H3.
What are the key properties of 3-iodo-1-methyl-5-nitroindazole?
3-iodo-1-methyl-5-nitroindazole has a molecular weight of 303.06 g/mol, XLogP of 2.09, 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-5-nitroindazole is sourced from PubChem (CID 56773842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).