2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile

C18H12N4O — CID 168610270

IUPAC2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cccc(Oc2ccccc2)c1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C18H12N4O/c1-13-6-5-9-17(23-15-7-3-2-4-8-15)18(13)22-16(12-21)14(10-19)11-20/h2-9,22H,1H3
InChIKeyNTYMVRDLRXUNHY-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.02
Rot. Bonds4

About 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile

2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610270) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610270
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1cccc(Oc2ccccc2)c1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C18H12N4O/c1-13-6-5-9-17(23-15-7-3-2-4-8-15)18(13)22-16(12-21)14(10-19)11-20/h2-9,22H,1H3
InChIKeyNTYMVRDLRXUNHY-UHFFFAOYSA-N
XLogP4.02
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607866
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849808
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
ethane;1-methyl-2-phenoxybenzene
CID 90950955
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285
1-methyl-2-(3-phenoxyphenoxy)benzene
CID 91183986
2-[2-(methoxymethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168607208
2,6-diphenoxybenzonitrile
CID 71353957
(2-methylphenyl) cyanate;phenyl cyanate
CID 142108602
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile (CID 168610270) is 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile is Cc1cccc(Oc2ccccc2)c1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is NTYMVRDLRXUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c1-13-6-5-9-17(23-15-7-3-2-4-8-15)18(13)22-16(12-21)14(10-19)11-20/h2-9,22H,1H3.
What are the key properties of 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile?
2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 300.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).