6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole

C9H6BrF2IN2O — CID 172606021

IUPAC6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole
SMILESCn1nc2cc(Br)cc(OC(F)F)c2c1I
InChIInChI=1S/C9H6BrF2IN2O/c1-15-8(13)7-5(14-15)2-4(10)3-6(7)16-9(11)12/h2-3,9H,1H3
InChIKeyACWGDJGQURZWBN-UHFFFAOYSA-N
MW402.96 g/mol
LogP3.54
Rot. Bonds2

About 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole

6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole (PubChem CID 172606021) has the molecular formula C9H6BrF2IN2O and a molecular weight of 402.96 g/mol. Its IUPAC name is 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole.

Molecular Properties

Compound Name6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole
PubChem CID172606021
Molecular FormulaC9H6BrF2IN2O
Molecular Weight402.96 g/mol
Exact Mass401.87
IUPAC Name6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole
SMILESCn1nc2cc(Br)cc(OC(F)F)c2c1I
InChIInChI=1S/C9H6BrF2IN2O/c1-15-8(13)7-5(14-15)2-4(10)3-6(7)16-9(11)12/h2-3,9H,1H3
InChIKeyACWGDJGQURZWBN-UHFFFAOYSA-N
XLogP3.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole?
The IUPAC name of 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole (CID 172606021) is 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole.
What is the SMILES notation for 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole?
The canonical SMILES for 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole is Cn1nc2cc(Br)cc(OC(F)F)c2c1I.
What is the InChIKey of 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole?
The InChIKey is ACWGDJGQURZWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2IN2O/c1-15-8(13)7-5(14-15)2-4(10)3-6(7)16-9(11)12/h2-3,9H,1H3.
What are the key properties of 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole?
6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole has a molecular weight of 402.96 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(difluoromethoxy)-3-iodo-2-methylindazole is sourced from PubChem (CID 172606021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).