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

C18H12N4O — CID 168607250

IUPAC2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccccc1-c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C18H12N4O/c1-23-18-5-3-2-4-16(18)13-6-8-15(9-7-13)22-17(12-21)14(10-19)11-20/h2-9,22H,1H3
InChIKeyIXBGHNPCGHFYLO-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.60
Rot. Bonds4

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

2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607250) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607250
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccccc1-c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C18H12N4O/c1-23-18-5-3-2-4-16(18)13-6-8-15(9-7-13)22-17(12-21)14(10-19)11-20/h2-9,22H,1H3
InChIKeyIXBGHNPCGHFYLO-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
4-(2-methoxyphenyl)aniline;molecular nitrogen
CID 70114722
N-[4-[2-amino-3-cyano-6-(2-methoxyphenyl)-4-pyridinyl]phenyl]acetamide
CID 5153682
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
N'-[4-(2-methoxyphenyl)phenyl]methanesulfonohydrazide
CID 176904853
2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607889

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607250) is 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile is COc1ccccc1-c1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is IXBGHNPCGHFYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c1-23-18-5-3-2-4-16(18)13-6-8-15(9-7-13)22-17(12-21)14(10-19)11-20/h2-9,22H,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).