4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane

C18H19Br2IN4O2 — CID 167639501

IUPAC4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane
SMILESCI.COc1cc(Br)c2cn[nH]c2c1.COc1cc(Br)c2cnn(C)c2c1
InChIInChI=1S/C9H9BrN2O.C8H7BrN2O.CH3I/c1-12-9-4-6(13-2)3-8(10)7(9)5-11-12;1-12-5-2-7(9)6-4-10-11-8(6)3-5;1-2/h3-5H,1-2H3;2-4H,1H3,(H,10,11);1H3
InChIKeyOYRWGNVHVOOOBE-UHFFFAOYSA-N
MW610.09 g/mol
LogP5.73
Rot. Bonds2

About 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane

4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane (PubChem CID 167639501) has the molecular formula C18H19Br2IN4O2 and a molecular weight of 610.09 g/mol. Its IUPAC name is 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane.

Molecular Properties

Compound Name4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane
PubChem CID167639501
Molecular FormulaC18H19Br2IN4O2
Molecular Weight610.09 g/mol
Exact Mass607.89
IUPAC Name4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane
SMILESCI.COc1cc(Br)c2cn[nH]c2c1.COc1cc(Br)c2cnn(C)c2c1
InChIInChI=1S/C9H9BrN2O.C8H7BrN2O.CH3I/c1-12-9-4-6(13-2)3-8(10)7(9)5-11-12;1-12-5-2-7(9)6-4-10-11-8(6)3-5;1-2/h3-5H,1-2H3;2-4H,1H3,(H,10,11);1H3
InChIKeyOYRWGNVHVOOOBE-UHFFFAOYSA-N
XLogP5.73
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.09
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane?
The IUPAC name of 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane (CID 167639501) is 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane.
What is the SMILES notation for 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane?
The canonical SMILES for 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane is CI.COc1cc(Br)c2cn[nH]c2c1.COc1cc(Br)c2cnn(C)c2c1.
What is the InChIKey of 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane?
The InChIKey is OYRWGNVHVOOOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O.C8H7BrN2O.CH3I/c1-12-9-4-6(13-2)3-8(10)7(9)5-11-12;1-12-5-2-7(9)6-4-10-11-8(6)3-5;1-2/h3-5H,1-2H3;2-4H,1H3,(H,10,11);1H3.
What are the key properties of 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane?
4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane has a molecular weight of 610.09 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-1H-indazole;4-bromo-6-methoxy-1-methylindazole;iodomethane is sourced from PubChem (CID 167639501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).