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

C14H16N2O — CID 25136573

IUPAC3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
SMILESCCCCC1CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C14H16N2O/c1-2-3-7-13-9-14(16-17-13)12-6-4-5-11(8-12)10-15/h4-6,8,13H,2-3,7,9H2,1H3
InChIKeyUNGFKNNBLXQMAF-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.24
Rot. Bonds4

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

3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile (PubChem CID 25136573) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
PubChem CID25136573
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
SMILESCCCCC1CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C14H16N2O/c1-2-3-7-13-9-14(16-17-13)12-6-4-5-11(8-12)10-15/h4-6,8,13H,2-3,7,9H2,1H3
InChIKeyUNGFKNNBLXQMAF-UHFFFAOYSA-N
XLogP3.24
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 10656346
5-octyl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
CID 91719391
5-octyl-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole
CID 91719392
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71562092
3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile
CID 101011667
4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
CID 18753375
5-butyl-3-methoxy-4,5-dihydro-1,2-oxazole
CID 13301196
1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 4167751
3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile
CID 155911180
1-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)pentan-1-one
CID 15192473

Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
The IUPAC name of 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile (CID 25136573) is 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile.
What is the SMILES notation for 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
The canonical SMILES for 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile is CCCCC1CC(c2cccc(C#N)c2)=NO1.
What is the InChIKey of 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
The InChIKey is UNGFKNNBLXQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-3-7-13-9-14(16-17-13)12-6-4-5-11(8-12)10-15/h4-6,8,13H,2-3,7,9H2,1H3.
What are the key properties of 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile?
3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile is sourced from PubChem (CID 25136573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).