4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole

C13H14BrClN2O — CID 165430986

IUPAC4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole
SMILESCc1c(Cl)cc2nn(C3CCCCO3)cc2c1Br
InChIInChI=1S/C13H14BrClN2O/c1-8-10(15)6-11-9(13(8)14)7-17(16-11)12-4-2-3-5-18-12/h6-7,12H,2-5H2,1H3
InChIKeyPUNRANMMNGNQJV-UHFFFAOYSA-N
MW329.63 g/mol
LogP4.46
Rot. Bonds1

About 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole

4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole (PubChem CID 165430986) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole.

Molecular Properties

Compound Name4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole
PubChem CID165430986
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole
SMILESCc1c(Cl)cc2nn(C3CCCCO3)cc2c1Br
InChIInChI=1S/C13H14BrClN2O/c1-8-10(15)6-11-9(13(8)14)7-17(16-11)12-4-2-3-5-18-12/h6-7,12H,2-5H2,1H3
InChIKeyPUNRANMMNGNQJV-UHFFFAOYSA-N
XLogP4.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole?
The IUPAC name of 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole (CID 165430986) is 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole.
What is the SMILES notation for 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole?
The canonical SMILES for 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole is Cc1c(Cl)cc2nn(C3CCCCO3)cc2c1Br.
What is the InChIKey of 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole?
The InChIKey is PUNRANMMNGNQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-8-10(15)6-11-9(13(8)14)7-17(16-11)12-4-2-3-5-18-12/h6-7,12H,2-5H2,1H3.
What are the key properties of 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole?
4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole has a molecular weight of 329.63 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-5-methyl-2-(oxan-2-yl)indazole is sourced from PubChem (CID 165430986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).