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

C14H9N5O2 — CID 168609625

IUPAC2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1N1CCOC1=O
InChIInChI=1S/C14H9N5O2/c15-7-10(8-16)12(9-17)18-11-3-1-2-4-13(11)19-5-6-21-14(19)20/h1-4,18H,5-6H2
InChIKeyAIIGSLYUVBJOGM-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.88
Rot. Bonds3

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

2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609625) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609625
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1N1CCOC1=O
InChIInChI=1S/C14H9N5O2/c15-7-10(8-16)12(9-17)18-11-3-1-2-4-13(11)19-5-6-21-14(19)20/h1-4,18H,5-6H2
InChIKeyAIIGSLYUVBJOGM-UHFFFAOYSA-N
XLogP1.88
TPSA112.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.88
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

(2Z,4E)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]hexa-2,4-dienamide
CID 99927510
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 167878865
2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168607716
2-cyano-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzenesulfonamide
CID 51107966
N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-(4-phenylphenyl)acetamide
CID 60617132
1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 118780664
2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168610026
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 72875441
1-methyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95296561
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607156
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609625) is 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccccc1N1CCOC1=O.
What is the InChIKey of 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is AIIGSLYUVBJOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c15-7-10(8-16)12(9-17)18-11-3-1-2-4-13(11)19-5-6-21-14(19)20/h1-4,18H,5-6H2.
What are the key properties of 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 279.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).