4-bromo-1-(oxan-2-yl)indazole

C12H13BrN2O — CID 57474729

IUPAC4-bromo-1-(oxan-2-yl)indazole
SMILESBrc1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C12H13BrN2O/c13-10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-16-12/h3-5,8,12H,1-2,6-7H2
InChIKeySSJAOWRBTUOVMD-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.50
Rot. Bonds1

About 4-bromo-1-(oxan-2-yl)indazole

4-bromo-1-(oxan-2-yl)indazole (PubChem CID 57474729) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-bromo-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name4-bromo-1-(oxan-2-yl)indazole
PubChem CID57474729
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-bromo-1-(oxan-2-yl)indazole
SMILESBrc1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C12H13BrN2O/c13-10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-16-12/h3-5,8,12H,1-2,6-7H2
InChIKeySSJAOWRBTUOVMD-UHFFFAOYSA-N
XLogP3.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxan-2-yl)indazole?
The IUPAC name of 4-bromo-1-(oxan-2-yl)indazole (CID 57474729) is 4-bromo-1-(oxan-2-yl)indazole.
What is the SMILES notation for 4-bromo-1-(oxan-2-yl)indazole?
The canonical SMILES for 4-bromo-1-(oxan-2-yl)indazole is Brc1cccc2c1cnn2C1CCCCO1.
What is the InChIKey of 4-bromo-1-(oxan-2-yl)indazole?
The InChIKey is SSJAOWRBTUOVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-16-12/h3-5,8,12H,1-2,6-7H2.
What are the key properties of 4-bromo-1-(oxan-2-yl)indazole?
4-bromo-1-(oxan-2-yl)indazole has a molecular weight of 281.15 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxan-2-yl)indazole is sourced from PubChem (CID 57474729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).