2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile

C18H12N4 — CID 168607446

IUPAC2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccccc1-c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C18H12N4/c1-13-4-2-3-5-17(13)14-6-8-16(9-7-14)22-18(12-21)15(10-19)11-20/h2-9,22H,1H3
InChIKeyHXSQQMQGLVOIML-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.90
Rot. Bonds3

About 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607446) has the molecular formula C18H12N4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607446
Molecular FormulaC18H12N4
Molecular Weight284.32 g/mol
Exact Mass284.11
IUPAC Name2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccccc1-c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C18H12N4/c1-13-4-2-3-5-17(13)14-6-8-16(9-7-14)22-18(12-21)15(10-19)11-20/h2-9,22H,1H3
InChIKeyHXSQQMQGLVOIML-UHFFFAOYSA-N
XLogP3.90
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607250
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
2-[[4-(2-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 70637125
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168607088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607446) is 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile is Cc1ccccc1-c1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is HXSQQMQGLVOIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4/c1-13-4-2-3-5-17(13)14-6-8-16(9-7-14)22-18(12-21)15(10-19)11-20/h2-9,22H,1H3.
What are the key properties of 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).