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

C13H10N4O — CID 168608318

IUPAC2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOCc1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H10N4O/c1-18-9-10-3-2-4-12(5-10)17-13(8-16)11(6-14)7-15/h2-5,17H,9H2,1H3
InChIKeyGZNXQXQKBHAJPK-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.07
Rot. Bonds4

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

2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608318) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608318
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOCc1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H10N4O/c1-18-9-10-3-2-4-12(5-10)17-13(8-16)11(6-14)7-15/h2-5,17H,9H2,1H3
InChIKeyGZNXQXQKBHAJPK-UHFFFAOYSA-N
XLogP2.07
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.07
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-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608465
2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608415
3-(methoxymethyl)-N-methylaniline
CID 23080905
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine
CID 62379824
4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 43672139
2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168609520
4-amino-N-[3-(methoxymethyl)phenyl]butanamide
CID 43698497
3-amino-N-[3-(methoxymethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264450
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608027
N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606757

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608318) is 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile is COCc1cccc(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is GZNXQXQKBHAJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c1-18-9-10-3-2-4-12(5-10)17-13(8-16)11(6-14)7-15/h2-5,17H,9H2,1H3.
What are the key properties of 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 238.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).