2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile

C14H9N5O — CID 168607856

IUPAC2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCCc1nc2ccc(NC(C#N)=C(C#N)C#N)cc2o1
InChIInChI=1S/C14H9N5O/c1-2-14-19-11-4-3-10(5-13(11)20-14)18-12(8-17)9(6-15)7-16/h3-5,18H,2H2,1H3
InChIKeyCKNUPEFCYWEPPP-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.63
Rot. Bonds3

About 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607856) has the molecular formula C14H9N5O and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168607856
Molecular FormulaC14H9N5O
Molecular Weight263.26 g/mol
Exact Mass263.08
IUPAC Name2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCCc1nc2ccc(NC(C#N)=C(C#N)C#N)cc2o1
InChIInChI=1S/C14H9N5O/c1-2-14-19-11-4-3-10(5-13(11)20-14)18-12(8-17)9(6-15)7-16/h3-5,18H,2H2,1H3
InChIKeyCKNUPEFCYWEPPP-UHFFFAOYSA-N
XLogP2.63
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.63
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-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168607856) is 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile is CCc1nc2ccc(NC(C#N)=C(C#N)C#N)cc2o1.
What is the InChIKey of 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is CKNUPEFCYWEPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O/c1-2-14-19-11-4-3-10(5-13(11)20-14)18-12(8-17)9(6-15)7-16/h3-5,18H,2H2,1H3.
What are the key properties of 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 263.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).