3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile

C17H22N2O — CID 13170197

IUPAC3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile
SMILESCCCCCc1c(C#N)cccc1C1=NC(C)(C)CO1
InChIInChI=1S/C17H22N2O/c1-4-5-6-9-14-13(11-18)8-7-10-15(14)16-19-17(2,3)12-20-16/h7-8,10H,4-6,9,12H2,1-3H3
InChIKeyXQCKLWWHPGBORD-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.85
Rot. Bonds5

About 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile

3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile (PubChem CID 13170197) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile.

Molecular Properties

Compound Name3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile
PubChem CID13170197
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile
SMILESCCCCCc1c(C#N)cccc1C1=NC(C)(C)CO1
InChIInChI=1S/C17H22N2O/c1-4-5-6-9-14-13(11-18)8-7-10-15(14)16-19-17(2,3)12-20-16/h7-8,10H,4-6,9,12H2,1-3H3
InChIKeyXQCKLWWHPGBORD-UHFFFAOYSA-N
XLogP3.85
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butyl-3-methylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14197394
2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 10378605
2-(2-methyl-6-pentylphenyl)benzonitrile
CID 101053248
4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-5H-1,3-oxazole
CID 688301
carbon monoxide;chromium;4,4-dimethyl-2-(2-methylphenyl)-5H-1,3-oxazole
CID 11823541
4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
CID 175377299
2-chloro-6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)aniline
CID 121223809
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
4,4-dimethyl-2-(1-naphthalen-1-ylnaphthalen-2-yl)-5H-1,3-oxazole
CID 11810281
4,4-dimethyl-2-[1-(2-octylphenyl)cyclopentyl]-5H-1,3-oxazole
CID 86092698
2-[2-[2-(4,5-dihydro-1,3-oxazol-2-yl)-6-methylphenyl]-3-methylphenyl]-4,5-dihydro-1,3-oxazole;2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylphenyl]-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 159403755
2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile
CID 70520636

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile?
The IUPAC name of 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile (CID 13170197) is 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile.
What is the SMILES notation for 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile?
The canonical SMILES for 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile is CCCCCc1c(C#N)cccc1C1=NC(C)(C)CO1.
What is the InChIKey of 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile?
The InChIKey is XQCKLWWHPGBORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-5-6-9-14-13(11-18)8-7-10-15(14)16-19-17(2,3)12-20-16/h7-8,10H,4-6,9,12H2,1-3H3.
What are the key properties of 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile?
3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile is sourced from PubChem (CID 13170197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).