N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide

C13H11ClN4O2 — CID 168544425

IUPACN-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(Cl)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H11ClN4O2/c1-20-8-13(19)18-11-3-2-10(14)4-12(11)17-7-9(5-15)6-16/h2-4,7,17H,8H2,1H3,(H,18,19)
InChIKeyCQANIMQSZNNENQ-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.27
Rot. Bonds5

About N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide

N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide (PubChem CID 168544425) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide
PubChem CID168544425
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC NameN-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(Cl)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H11ClN4O2/c1-20-8-13(19)18-11-3-2-10(14)4-12(11)17-7-9(5-15)6-16/h2-4,7,17H,8H2,1H3,(H,18,19)
InChIKeyCQANIMQSZNNENQ-UHFFFAOYSA-N
XLogP2.27
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-formamidophenyl)-2-methoxyacetamide
CID 168652286
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
CID 168542038
N-(5-chloro-2-propoxyphenyl)-2-methoxyacetamide
CID 61062461
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxyacetamide
CID 47108337
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-methoxyacetamide
CID 100616707
N-(2-chloro-4-hydroxyphenyl)-2-methoxyacetamide
CID 64786575
2-cyano-N-[5-methoxy-2-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 168520794
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567217
N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
CID 168543244
2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile
CID 168544047
N-(5-chloro-2-methylphenyl)-2-(2-methoxyethoxy)acetamide
CID 103606661

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide?
The IUPAC name of N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide (CID 168544425) is N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(Cl)cc1NC=C(C#N)C#N.
What is the InChIKey of N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide?
The InChIKey is CQANIMQSZNNENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-20-8-13(19)18-11-3-2-10(14)4-12(11)17-7-9(5-15)6-16/h2-4,7,17H,8H2,1H3,(H,18,19).
What are the key properties of N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide?
N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide has a molecular weight of 290.71 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 168544425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).