3-iodo-1-methylindazole

C8H7IN2 — CID 21107053

IUPAC3-iodo-1-methylindazole
SMILESCn1nc(I)c2ccccc21
InChIInChI=1S/C8H7IN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H,1H3
InChIKeyOAQYCAYEBWRHLC-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.18
Rot. Bonds

About 3-iodo-1-methylindazole

3-iodo-1-methylindazole (PubChem CID 21107053) has the molecular formula C8H7IN2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 3-iodo-1-methylindazole.

Molecular Properties

Compound Name3-iodo-1-methylindazole
PubChem CID21107053
Molecular FormulaC8H7IN2
Molecular Weight258.06 g/mol
Exact Mass257.97
IUPAC Name3-iodo-1-methylindazole
SMILESCn1nc(I)c2ccccc21
InChIInChI=1S/C8H7IN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H,1H3
InChIKeyOAQYCAYEBWRHLC-UHFFFAOYSA-N
XLogP2.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylindazole?
The IUPAC name of 3-iodo-1-methylindazole (CID 21107053) is 3-iodo-1-methylindazole.
What is the SMILES notation for 3-iodo-1-methylindazole?
The canonical SMILES for 3-iodo-1-methylindazole is Cn1nc(I)c2ccccc21.
What is the InChIKey of 3-iodo-1-methylindazole?
The InChIKey is OAQYCAYEBWRHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H,1H3.
What are the key properties of 3-iodo-1-methylindazole?
3-iodo-1-methylindazole has a molecular weight of 258.06 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methylindazole is sourced from PubChem (CID 21107053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).