2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile

C14H12ClN3O — CID 134921625

IUPAC2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESCCN1CC(c2ccc(Cl)cc2)OC1=C(C#N)C#N
InChIInChI=1S/C14H12ClN3O/c1-2-18-9-13(10-3-5-12(15)6-4-10)19-14(18)11(7-16)8-17/h3-6,13H,2,9H2,1H3
InChIKeyVNXVKCOPMUGWPW-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.99
Rot. Bonds2

About 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile

2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile (PubChem CID 134921625) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile
PubChem CID134921625
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESCCN1CC(c2ccc(Cl)cc2)OC1=C(C#N)C#N
InChIInChI=1S/C14H12ClN3O/c1-2-18-9-13(10-3-5-12(15)6-4-10)19-14(18)11(7-16)8-17/h3-6,13H,2,9H2,1H3
InChIKeyVNXVKCOPMUGWPW-UHFFFAOYSA-N
XLogP2.99
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.99
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-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile (CID 134921625) is 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile is CCN1CC(c2ccc(Cl)cc2)OC1=C(C#N)C#N.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The InChIKey is VNXVKCOPMUGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-2-18-9-13(10-3-5-12(15)6-4-10)19-14(18)11(7-16)8-17/h3-6,13H,2,9H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile has a molecular weight of 273.72 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 134921625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).