5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole

C11H10BrIN2O — CID 170086476

IUPAC5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole
SMILESC=CCOCc1cc(Br)cc2c(I)[nH]nc12
InChIInChI=1S/C11H10BrIN2O/c1-2-3-16-6-7-4-8(12)5-9-10(7)14-15-11(9)13/h2,4-5H,1,3,6H2,(H,14,15)
InChIKeyXFNJAIRGXNLGLT-UHFFFAOYSA-N
MW393.02 g/mol
LogP3.63
Rot. Bonds4

About 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole

5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole (PubChem CID 170086476) has the molecular formula C11H10BrIN2O and a molecular weight of 393.02 g/mol. Its IUPAC name is 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole.

Molecular Properties

Compound Name5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole
PubChem CID170086476
Molecular FormulaC11H10BrIN2O
Molecular Weight393.02 g/mol
Exact Mass391.90
IUPAC Name5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole
SMILESC=CCOCc1cc(Br)cc2c(I)[nH]nc12
InChIInChI=1S/C11H10BrIN2O/c1-2-3-16-6-7-4-8(12)5-9-10(7)14-15-11(9)13/h2,4-5H,1,3,6H2,(H,14,15)
InChIKeyXFNJAIRGXNLGLT-UHFFFAOYSA-N
XLogP3.63
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.02
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole?
The IUPAC name of 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole (CID 170086476) is 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole.
What is the SMILES notation for 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole?
The canonical SMILES for 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole is C=CCOCc1cc(Br)cc2c(I)[nH]nc12.
What is the InChIKey of 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole?
The InChIKey is XFNJAIRGXNLGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN2O/c1-2-3-16-6-7-4-8(12)5-9-10(7)14-15-11(9)13/h2,4-5H,1,3,6H2,(H,14,15).
What are the key properties of 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole?
5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole has a molecular weight of 393.02 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-7-(prop-2-enoxymethyl)-2H-indazole is sourced from PubChem (CID 170086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).