3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile

C10H7ClN2O — CID 86006796

IUPAC3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#CC1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C10H7ClN2O/c11-9-4-2-1-3-8(9)10-5-7(6-12)14-13-10/h1-4,7H,5H2
InChIKeyACDKGFVZVDOYDK-UHFFFAOYSA-N
MW206.63 g/mol
LogP2.36
Rot. Bonds1

About 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile

3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile (PubChem CID 86006796) has the molecular formula C10H7ClN2O and a molecular weight of 206.63 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
PubChem CID86006796
Molecular FormulaC10H7ClN2O
Molecular Weight206.63 g/mol
Exact Mass206.02
IUPAC Name3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
SMILESN#CC1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C10H7ClN2O/c11-9-4-2-1-3-8(9)10-5-7(6-12)14-13-10/h1-4,7H,5H2
InChIKeyACDKGFVZVDOYDK-UHFFFAOYSA-N
XLogP2.36
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile (CID 86006796) is 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile is N#CC1CC(c2ccccc2Cl)=NO1.
What is the InChIKey of 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
The InChIKey is ACDKGFVZVDOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O/c11-9-4-2-1-3-8(9)10-5-7(6-12)14-13-10/h1-4,7H,5H2.
What are the key properties of 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile?
3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile has a molecular weight of 206.63 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 86006796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).