5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole

C12H14BrNO — CID 102568558

IUPAC5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCCc1ccc(C2=NOC(CBr)C2)cc1
InChIInChI=1S/C12H14BrNO/c1-2-9-3-5-10(6-4-9)12-7-11(8-13)15-14-12/h3-6,11H,2,7-8H2,1H3
InChIKeyJDDVCUCIAPEUGX-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.14
Rot. Bonds3

About 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole

5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 102568558) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID102568558
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCCc1ccc(C2=NOC(CBr)C2)cc1
InChIInChI=1S/C12H14BrNO/c1-2-9-3-5-10(6-4-9)12-7-11(8-13)15-14-12/h3-6,11H,2,7-8H2,1H3
InChIKeyJDDVCUCIAPEUGX-UHFFFAOYSA-N
XLogP3.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(bromomethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994013
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
N-methyl-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42789312
3-(4-chlorophenyl)-5-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 59544906
(5R)-5-(bromomethyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994007
(5S)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562323
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 89274764
[3-(6-methyl-3-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 104823800

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole (CID 102568558) is 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole is CCc1ccc(C2=NOC(CBr)C2)cc1.
What is the InChIKey of 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is JDDVCUCIAPEUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-2-9-3-5-10(6-4-9)12-7-11(8-13)15-14-12/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole?
5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 268.15 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 102568558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).