3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile

C12H12N2O — CID 138691686

IUPAC3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
SMILESCCC1CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C12H12N2O/c1-2-11-7-12(14-15-11)10-5-3-4-9(6-10)8-13/h3-6,11H,2,7H2,1H3
InChIKeyVBZFENGWMNZWCU-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.46
Rot. Bonds2

About 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile

3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile (PubChem CID 138691686) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
PubChem CID138691686
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
SMILESCCC1CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C12H12N2O/c1-2-11-7-12(14-15-11)10-5-3-4-9(6-10)8-13/h3-6,11H,2,7H2,1H3
InChIKeyVBZFENGWMNZWCU-UHFFFAOYSA-N
XLogP2.46
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 25136573
3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 10656346
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71562092
1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 4167751
3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
CID 126837996
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 89274764
(5R)-5-benzyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561970
3-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 71561964
3-(3-chlorophenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole
CID 132942091
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
The IUPAC name of 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile (CID 138691686) is 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile.
What is the SMILES notation for 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
The canonical SMILES for 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile is CCC1CC(c2cccc(C#N)c2)=NO1.
What is the InChIKey of 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
The InChIKey is VBZFENGWMNZWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-11-7-12(14-15-11)10-5-3-4-9(6-10)8-13/h3-6,11H,2,7H2,1H3.
What are the key properties of 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile is sourced from PubChem (CID 138691686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).