4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile

C12H10Cl2N2O2 — CID 7481444

IUPAC4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N2O2/c1-7(16)9(5-15)11(17)6-18-12-4-8(13)2-3-10(12)14/h2-4,9,16H,6H2,1H3/b16-7+
InChIKeySRUAYXZOAOBAIB-FRKPEAEDSA-N
MW285.13 g/mol
LogP3.12
Rot. Bonds5

About 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile

4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile (PubChem CID 7481444) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
PubChem CID7481444
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Name4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N2O2/c1-7(16)9(5-15)11(17)6-18-12-4-8(13)2-3-10(12)14/h2-4,9,16H,6H2,1H3/b16-7+
InChIKeySRUAYXZOAOBAIB-FRKPEAEDSA-N
XLogP3.12
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7374645
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
methyl 2-(2,5-dichlorophenoxy)ethanimidate
CID 82290476
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827117
2-(2,5-dichlorophenoxy)-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 46518487
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
N-[4-[2-(2,5-dichlorophenoxy)acetyl]phenyl]acetamide
CID 51139075
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
N-(4-acetylphenyl)-2-(2,5-dichlorophenoxy)acetamide
CID 724281
4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
CID 114323732

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile?
The IUPAC name of 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile (CID 7481444) is 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile.
What is the SMILES notation for 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile?
The canonical SMILES for 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile?
The InChIKey is SRUAYXZOAOBAIB-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2/c1-7(16)9(5-15)11(17)6-18-12-4-8(13)2-3-10(12)14/h2-4,9,16H,6H2,1H3/b16-7+.
What are the key properties of 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile?
4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile has a molecular weight of 285.13 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile is sourced from PubChem (CID 7481444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).