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

C13H7N5 — CID 168610798

IUPAC2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CCc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C13H7N5/c14-6-5-10-1-3-12(4-2-10)18-13(9-17)11(7-15)8-16/h1-4,18H,5H2
InChIKeyIHZLIQVPLVCVMW-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.99
Rot. Bonds3

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

2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610798) has the molecular formula C13H7N5 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610798
Molecular FormulaC13H7N5
Molecular Weight233.23 g/mol
Exact Mass233.07
IUPAC Name2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CCc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C13H7N5/c14-6-5-10-1-3-12(4-2-10)18-13(9-17)11(7-15)8-16/h1-4,18H,5H2
InChIKeyIHZLIQVPLVCVMW-UHFFFAOYSA-N
XLogP1.99
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.99
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-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
CID 168610750
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
CID 100582036
2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
CID 168608495

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168610798) is 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CCc1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is IHZLIQVPLVCVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5/c14-6-5-10-1-3-12(4-2-10)18-13(9-17)11(7-15)8-16/h1-4,18H,5H2.
What are the key properties of 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 233.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).