2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C18H9N5O — CID 168610199

IUPAC2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C18H9N5O/c19-9-12(10-20)16(11-21)22-14-6-2-1-5-13(14)18-23-15-7-3-4-8-17(15)24-18/h1-8,22H
InChIKeyKPLFNMIBGSFKRV-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.73
Rot. Bonds3

About 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610199) has the molecular formula C18H9N5O and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610199
Molecular FormulaC18H9N5O
Molecular Weight311.30 g/mol
Exact Mass311.08
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C18H9N5O/c19-9-12(10-20)16(11-21)22-14-6-2-1-5-13(14)18-23-15-7-3-4-8-17(15)24-18/h1-8,22H
InChIKeyKPLFNMIBGSFKRV-UHFFFAOYSA-N
XLogP3.73
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.73
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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Related Compounds

3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
CID 168610196
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606681
(2R)-2-amino-N-[2-(1,3-benzoxazol-2-yl)phenyl]propanamide
CID 135030644
methyl 4-[[2-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]benzoate
CID 23934647
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185237
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335
N-[2-(1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 23879270
2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline
CID 25112701
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
N-[2-(1,3-benzoxazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25045980
azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
CID 160629799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168610199) is 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is KPLFNMIBGSFKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N5O/c19-9-12(10-20)16(11-21)22-14-6-2-1-5-13(14)18-23-15-7-3-4-8-17(15)24-18/h1-8,22H.
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 311.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).