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

C17H9N5O2 — CID 168608614

IUPAC2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H9N5O2/c18-9-13(10-19)16(11-20)21-14-7-5-12(6-8-14)15-3-1-2-4-17(15)22(23)24/h1-8,21H
InChIKeyXFSJBUDAAUIBDW-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.50
Rot. Bonds4

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

2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608614) has the molecular formula C17H9N5O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608614
Molecular FormulaC17H9N5O2
Molecular Weight315.29 g/mol
Exact Mass315.08
IUPAC Name2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H9N5O2/c18-9-13(10-19)16(11-20)21-14-7-5-12(6-8-14)15-3-1-2-4-17(15)22(23)24/h1-8,21H
InChIKeyXFSJBUDAAUIBDW-UHFFFAOYSA-N
XLogP3.50
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607250
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanenitrile
CID 71188452
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
CID 71188462
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608614) is 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is XFSJBUDAAUIBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5O2/c18-9-13(10-19)16(11-20)21-14-7-5-12(6-8-14)15-3-1-2-4-17(15)22(23)24/h1-8,21H.
What are the key properties of 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 315.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).