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

C12H12N2O — CID 125484444

IUPAC2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
SMILESCC[C@H]1COC(c2ccccc2C#N)=N1
InChIInChI=1S/C12H12N2O/c1-2-10-8-15-12(14-10)11-6-4-3-5-9(11)7-13/h3-6,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyLUCRBSMPNFQRKK-JTQLQIEISA-N
MW200.24 g/mol
LogP2.11
Rot. Bonds2

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

2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile (PubChem CID 125484444) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
PubChem CID125484444
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
SMILESCC[C@H]1COC(c2ccccc2C#N)=N1
InChIInChI=1S/C12H12N2O/c1-2-10-8-15-12(14-10)11-6-4-3-5-9(11)7-13/h3-6,10H,2,8H2,1H3/t10-/m0/s1
InChIKeyLUCRBSMPNFQRKK-JTQLQIEISA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenyl-2-oxazoline
CID 244030
4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
Mls002667700
CID 244135
2-(4-Methylphenyl)oxazoline
CID 3770227
2-(4-Propylphenyl)-4,5-dihydro-1,3-oxazole
CID 12793312
2-(4-Ethylphenyl)-4,5-dihydrooxazole
CID 66764190
2,2'-(1,2-Phenylene)bis(4,5-dihydro-1,3-oxazole)
CID 19354103
4-Phenyl-2-(o-tolyl)-4,5-dihydrooxazole
CID 14853170
4,4-Dimethyl-2-(2-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 10487889
1,2-Bis(4,4-dimethyl-4,5-dihydrooxazol-2-yl)benzene
CID 10778591
(S)-4-isopropyl-2-phenyloxazoline
CID 10947327
4-Methyl-2-phenyloxazoline
CID 11469237

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile (CID 125484444) is 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile is CC[C@H]1COC(c2ccccc2C#N)=N1.
What is the InChIKey of 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is LUCRBSMPNFQRKK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-10-8-15-12(14-10)11-6-4-3-5-9(11)7-13/h3-6,10H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 125484444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).