9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C16H15BrN2OS — CID 3121989

IUPAC9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(C)Oc2ccc(Br)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C16H15BrN2OS/c1-16(2)19-13(9-12(18-19)15-4-3-7-21-15)11-8-10(17)5-6-14(11)20-16/h3-8,13H,9H2,1-2H3
InChIKeyWUPIHWLNWSANDL-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.79
Rot. Bonds1

About 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121989) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3121989
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(C)Oc2ccc(Br)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C16H15BrN2OS/c1-16(2)19-13(9-12(18-19)15-4-3-7-21-15)11-8-10(17)5-6-14(11)20-16/h3-8,13H,9H2,1-2H3
InChIKeyWUPIHWLNWSANDL-UHFFFAOYSA-N
XLogP4.79
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 3121989) is 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(C)Oc2ccc(Br)cc2C2CC(c3cccs3)=NN21.
What is the InChIKey of 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WUPIHWLNWSANDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-16(2)19-13(9-12(18-19)15-4-3-7-21-15)11-8-10(17)5-6-14(11)20-16/h3-8,13H,9H2,1-2H3.
What are the key properties of 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 363.28 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).