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

C13H14BrNO — CID 6447774

IUPAC2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(/C=C/c2cccc(Br)c2)=N1
InChIInChI=1S/C13H14BrNO/c1-13(2)9-16-12(15-13)7-6-10-4-3-5-11(14)8-10/h3-8H,9H2,1-2H3/b7-6+
InChIKeyYXXVKCABHKZKFH-VOTSOKGWSA-N
MW280.16 g/mol
LogP3.67
Rot. Bonds2

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

2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 6447774) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID6447774
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(/C=C/c2cccc(Br)c2)=N1
InChIInChI=1S/C13H14BrNO/c1-13(2)9-16-12(15-13)7-6-10-4-3-5-11(14)8-10/h3-8H,9H2,1-2H3/b7-6+
InChIKeyYXXVKCABHKZKFH-VOTSOKGWSA-N
XLogP3.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.67
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?
The IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 6447774) is 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(/C=C/c2cccc(Br)c2)=N1.
What is the InChIKey of 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is YXXVKCABHKZKFH-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-13(2)9-16-12(15-13)7-6-10-4-3-5-11(14)8-10/h3-8H,9H2,1-2H3/b7-6+.
What are the key properties of 2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 280.16 g/mol, XLogP of 3.67, 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 is sourced from PubChem (CID 6447774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).