2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride

C13H15BrClNO — CID 6447773

IUPAC2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride
SMILESCC1(C)COC(/C=C/c2cccc(Br)c2)=N1.Cl
InChIInChI=1S/C13H14BrNO.ClH/c1-13(2)9-16-12(15-13)7-6-10-4-3-5-11(14)8-10;/h3-8H,9H2,1-2H3;1H/b7-6+;
InChIKeyXSTLOJKNVYBVBO-UHDJGPCESA-N
MW316.63 g/mol
LogP4.09
Rot. Bonds2

About 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride

2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride (PubChem CID 6447773) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride
PubChem CID6447773
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride
SMILESCC1(C)COC(/C=C/c2cccc(Br)c2)=N1.Cl
InChIInChI=1S/C13H14BrNO.ClH/c1-13(2)9-16-12(15-13)7-6-10-4-3-5-11(14)8-10;/h3-8H,9H2,1-2H3;1H/b7-6+;
InChIKeyXSTLOJKNVYBVBO-UHDJGPCESA-N
XLogP4.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride?
The IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride (CID 6447773) is 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride?
The canonical SMILES for 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride is CC1(C)COC(/C=C/c2cccc(Br)c2)=N1.Cl.
What is the InChIKey of 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride?
The InChIKey is XSTLOJKNVYBVBO-UHDJGPCESA-N. The full InChI is InChI=1S/C13H14BrNO.ClH/c1-13(2)9-16-12(15-13)7-6-10-4-3-5-11(14)8-10;/h3-8H,9H2,1-2H3;1H/b7-6+;.
What are the key properties of 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride?
2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride has a molecular weight of 316.63 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole;hydrochloride is sourced from PubChem (CID 6447773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).