2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile

C13H9Cl2N3O — CID 14711608

IUPAC2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESCN1CC(c2c(Cl)cccc2Cl)OC1=C(C#N)C#N
InChIInChI=1S/C13H9Cl2N3O/c1-18-7-11(19-13(18)8(5-16)6-17)12-9(14)3-2-4-10(12)15/h2-4,11H,7H2,1H3
InChIKeyJRLSSKZDSWRKDW-UHFFFAOYSA-N
MW294.14 g/mol
LogP3.26
Rot. Bonds1

About 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile

2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile (PubChem CID 14711608) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
PubChem CID14711608
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESCN1CC(c2c(Cl)cccc2Cl)OC1=C(C#N)C#N
InChIInChI=1S/C13H9Cl2N3O/c1-18-7-11(19-13(18)8(5-16)6-17)12-9(14)3-2-4-10(12)15/h2-4,11H,7H2,1H3
InChIKeyJRLSSKZDSWRKDW-UHFFFAOYSA-N
XLogP3.26
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile (CID 14711608) is 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile is CN1CC(c2c(Cl)cccc2Cl)OC1=C(C#N)C#N.
What is the InChIKey of 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The InChIKey is JRLSSKZDSWRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O/c1-18-7-11(19-13(18)8(5-16)6-17)12-9(14)3-2-4-10(12)15/h2-4,11H,7H2,1H3.
What are the key properties of 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile has a molecular weight of 294.14 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 14711608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).