4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole

C16H16BrClN2O — CID 171567846

IUPAC4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
SMILESClc1cc2c(cnn2C2CCCCO2)c(Br)c1C1=CCC1
InChIInChI=1S/C16H16BrClN2O/c17-16-11-9-19-20(14-6-1-2-7-21-14)13(11)8-12(18)15(16)10-4-3-5-10/h4,8-9,14H,1-3,5-7H2
InChIKeyBVRWCLFAYUNIJI-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.33
Rot. Bonds2

About 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole

4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole (PubChem CID 171567846) has the molecular formula C16H16BrClN2O and a molecular weight of 367.67 g/mol. Its IUPAC name is 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
PubChem CID171567846
Molecular FormulaC16H16BrClN2O
Molecular Weight367.67 g/mol
Exact Mass366.01
IUPAC Name4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
SMILESClc1cc2c(cnn2C2CCCCO2)c(Br)c1C1=CCC1
InChIInChI=1S/C16H16BrClN2O/c17-16-11-9-19-20(14-6-1-2-7-21-14)13(11)8-12(18)15(16)10-4-3-5-10/h4,8-9,14H,1-3,5-7H2
InChIKeyBVRWCLFAYUNIJI-UHFFFAOYSA-N
XLogP5.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.33
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-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole?
The IUPAC name of 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole (CID 171567846) is 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole?
The canonical SMILES for 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole is Clc1cc2c(cnn2C2CCCCO2)c(Br)c1C1=CCC1.
What is the InChIKey of 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole?
The InChIKey is BVRWCLFAYUNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O/c17-16-11-9-19-20(14-6-1-2-7-21-14)13(11)8-12(18)15(16)10-4-3-5-10/h4,8-9,14H,1-3,5-7H2.
What are the key properties of 4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole?
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole has a molecular weight of 367.67 g/mol, XLogP of 5.33, 2 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-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 171567846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).