2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile

C11H9BrN2O — CID 91534602

IUPAC2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESN#CCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C11H9BrN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,7,10,14H,5H2
InChIKeyKKEJPCQMCMCLBX-UHFFFAOYSA-N
MW265.11 g/mol
LogP2.61
Rot. Bonds2

About 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile

2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile (PubChem CID 91534602) has the molecular formula C11H9BrN2O and a molecular weight of 265.11 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile
PubChem CID91534602
Molecular FormulaC11H9BrN2O
Molecular Weight265.11 g/mol
Exact Mass263.99
IUPAC Name2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESN#CCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C11H9BrN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,7,10,14H,5H2
InChIKeyKKEJPCQMCMCLBX-UHFFFAOYSA-N
XLogP2.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole
CID 91019015
[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91127610
[3-(4-Bromo-2-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91216467
[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91287687
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 56982022
6-(2-Aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile
CID 56990404
1-(4-bromophenyl)-N-methoxyethenamine
CID 56995875
3-(2-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 57022367
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
3-(3-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 57092526
3-(4-Bromophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57234817
[(5R)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 57282287

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile (CID 91534602) is 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile is N#CCC1C=C(c2ccc(Br)cc2)NO1.
What is the InChIKey of 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The InChIKey is KKEJPCQMCMCLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,7,10,14H,5H2.
What are the key properties of 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile has a molecular weight of 265.11 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetonitrile is sourced from PubChem (CID 91534602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).