methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate

C9H6BrIN2O2 — CID 122603902

IUPACmethyl 5-bromo-3-iodo-2H-indazole-7-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c(I)[nH]nc12
InChIInChI=1S/C9H6BrIN2O2/c1-15-9(14)6-3-4(10)2-5-7(6)12-13-8(5)11/h2-3H,1H3,(H,12,13)
InChIKeyOOHSIOFIXRDAEU-UHFFFAOYSA-N
MW380.97 g/mol
LogP2.72
Rot. Bonds1

About methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate

methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate (PubChem CID 122603902) has the molecular formula C9H6BrIN2O2 and a molecular weight of 380.97 g/mol. Its IUPAC name is methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-iodo-2H-indazole-7-carboxylate
PubChem CID122603902
Molecular FormulaC9H6BrIN2O2
Molecular Weight380.97 g/mol
Exact Mass379.87
IUPAC Namemethyl 5-bromo-3-iodo-2H-indazole-7-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c(I)[nH]nc12
InChIInChI=1S/C9H6BrIN2O2/c1-15-9(14)6-3-4(10)2-5-7(6)12-13-8(5)11/h2-3H,1H3,(H,12,13)
InChIKeyOOHSIOFIXRDAEU-UHFFFAOYSA-N
XLogP2.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.97
LogP ≤ 52.72
H-Bond Donors ≤ 51
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 methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate?
The IUPAC name of methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate (CID 122603902) is methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate?
The canonical SMILES for methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate is COC(=O)c1cc(Br)cc2c(I)[nH]nc12.
What is the InChIKey of methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate?
The InChIKey is OOHSIOFIXRDAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIN2O2/c1-15-9(14)6-3-4(10)2-5-7(6)12-13-8(5)11/h2-3H,1H3,(H,12,13).
What are the key properties of methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate?
methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate has a molecular weight of 380.97 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-iodo-2H-indazole-7-carboxylate is sourced from PubChem (CID 122603902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).