2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile

C13H10N4O2 — CID 168610584

IUPAC2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(NC(C#N)=C(C#N)C#N)c(OC)c1
InChIInChI=1S/C13H10N4O2/c1-18-10-3-4-11(13(5-10)19-2)17-12(8-16)9(6-14)7-15/h3-5,17H,1-2H3
InChIKeyBPOZTLVGVOGBDB-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.94
Rot. Bonds4

About 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile

2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610584) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610584
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(NC(C#N)=C(C#N)C#N)c(OC)c1
InChIInChI=1S/C13H10N4O2/c1-18-10-3-4-11(13(5-10)19-2)17-12(8-16)9(6-14)7-15/h3-5,17H,1-2H3
InChIKeyBPOZTLVGVOGBDB-UHFFFAOYSA-N
XLogP1.94
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
2-[2-(dimethoxymethyl)-4-methoxyanilino]ethene-1,1,2-tricarbonitrile
CID 168609955
2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607608
1-cyano-3-(2,4-dimethoxyphenyl)urea
CID 20559814
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
CID 168607787
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile (CID 168610584) is 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile is COc1ccc(NC(C#N)=C(C#N)C#N)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is BPOZTLVGVOGBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-18-10-3-4-11(13(5-10)19-2)17-12(8-16)9(6-14)7-15/h3-5,17H,1-2H3.
What are the key properties of 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile?
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 254.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).