2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C16H13N5O — CID 168609578

IUPAC2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1(C)COC(c2ccc(NC(C#N)=C(C#N)C#N)cc2)=N1
InChIInChI=1S/C16H13N5O/c1-16(2)10-22-15(21-16)11-3-5-13(6-4-11)20-14(9-19)12(7-17)8-18/h3-6,20H,10H2,1-2H3
InChIKeyFOQQHHGRHNQUEC-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.48
Rot. Bonds3

About 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609578) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609578
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC1(C)COC(c2ccc(NC(C#N)=C(C#N)C#N)cc2)=N1
InChIInChI=1S/C16H13N5O/c1-16(2)10-22-15(21-16)11-3-5-13(6-4-11)20-14(9-19)12(7-17)8-18/h3-6,20H,10H2,1-2H3
InChIKeyFOQQHHGRHNQUEC-UHFFFAOYSA-N
XLogP2.48
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609578) is 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is CC1(C)COC(c2ccc(NC(C#N)=C(C#N)C#N)cc2)=N1.
What is the InChIKey of 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is FOQQHHGRHNQUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-16(2)10-22-15(21-16)11-3-5-13(6-4-11)20-14(9-19)12(7-17)8-18/h3-6,20H,10H2,1-2H3.
What are the key properties of 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).