4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile

C13H11BrN2O — CID 116859056

IUPAC4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCc1cc(C)c(-c2onc(C#N)c2Br)cc1C
InChIInChI=1S/C13H11BrN2O/c1-7-4-9(3)10(5-8(7)2)13-12(14)11(6-15)16-17-13/h4-5H,1-3H3
InChIKeyHMQVNGAHQPVZOM-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.90
Rot. Bonds1

About 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile

4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile (PubChem CID 116859056) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile
PubChem CID116859056
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCc1cc(C)c(-c2onc(C#N)c2Br)cc1C
InChIInChI=1S/C13H11BrN2O/c1-7-4-9(3)10(5-8(7)2)13-12(14)11(6-15)16-17-13/h4-5H,1-3H3
InChIKeyHMQVNGAHQPVZOM-UHFFFAOYSA-N
XLogP3.90
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile (CID 116859056) is 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile is Cc1cc(C)c(-c2onc(C#N)c2Br)cc1C.
What is the InChIKey of 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile?
The InChIKey is HMQVNGAHQPVZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-7-4-9(3)10(5-8(7)2)13-12(14)11(6-15)16-17-13/h4-5H,1-3H3.
What are the key properties of 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile?
4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile has a molecular weight of 291.15 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116859056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).