5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole

C13H12BrNO — CID 66577235

IUPAC5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole
SMILESC=CCc1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO/c1-3-4-12-9(2)15-16-13(12)10-5-7-11(14)8-6-10/h3,5-8H,1,4H2,2H3
InChIKeyYJICJSKTMMTEDJ-UHFFFAOYSA-N
MW278.15 g/mol
LogP4.14
Rot. Bonds3

About 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole

5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole (PubChem CID 66577235) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole
PubChem CID66577235
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole
SMILESC=CCc1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO/c1-3-4-12-9(2)15-16-13(12)10-5-7-11(14)8-6-10/h3,5-8H,1,4H2,2H3
InChIKeyYJICJSKTMMTEDJ-UHFFFAOYSA-N
XLogP4.14
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-1-phenylmethanamine
CID 66578224
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine
CID 66581231
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-1-cyclohexylmethanamine
CID 66578383
2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 66579316
5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole
CID 77147412
2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 66578516
5-(4-bromophenyl)-4-propyl-1,2-oxazol-3-amine
CID 79411623
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-(2-phenylethyl)acetamide
CID 66578409
5-(4-bromophenyl)-3-methyl-4-[(E)-4-phenylbut-1-enyl]-1,2-oxazole
CID 66578467
5-(4-bromophenyl)-3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazole
CID 66578468
2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid
CID 174656161
4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal
CID 87057623

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole?
The IUPAC name of 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole (CID 66577235) is 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole?
The canonical SMILES for 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole is C=CCc1c(C)noc1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole?
The InChIKey is YJICJSKTMMTEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-3-4-12-9(2)15-16-13(12)10-5-7-11(14)8-6-10/h3,5-8H,1,4H2,2H3.
What are the key properties of 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole?
5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole has a molecular weight of 278.15 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-methyl-4-prop-2-enyl-1,2-oxazole is sourced from PubChem (CID 66577235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).