2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile

C13H11N5 — CID 168607866

IUPAC2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
SMILESCNc1c(C)cccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H11N5/c1-9-4-3-5-11(13(9)17-2)18-12(8-16)10(6-14)7-15/h3-5,17-18H,1-2H3
InChIKeyRWHFQKFHUWNHBH-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.27
Rot. Bonds3

About 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile

2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607866) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607866
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
SMILESCNc1c(C)cccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H11N5/c1-9-4-3-5-11(13(9)17-2)18-12(8-16)10(6-14)7-15/h3-5,17-18H,1-2H3
InChIKeyRWHFQKFHUWNHBH-UHFFFAOYSA-N
XLogP2.27
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610270
N-[3-methyl-2-(methylamino)phenyl]formamide
CID 142602610
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
ethane;N-[3-methyl-2-(methylamino)phenyl]formamide
CID 142602609
2-[(2-methylquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168606154
2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile
CID 168609922
2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609903
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609627
2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608588

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile (CID 168607866) is 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile is CNc1c(C)cccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is RWHFQKFHUWNHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c1-9-4-3-5-11(13(9)17-2)18-12(8-16)10(6-14)7-15/h3-5,17-18H,1-2H3.
What are the key properties of 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 237.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).