2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile

C12H9ClN2O2 — CID 22308723

IUPAC2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile
SMILESCOC(COc1ccc(Cl)cc1)=C(C#N)C#N
InChIInChI=1S/C12H9ClN2O2/c1-16-12(9(6-14)7-15)8-17-11-4-2-10(13)3-5-11/h2-5H,8H2,1H3
InChIKeySWONDXZHGYBGMB-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.67
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile

2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile (PubChem CID 22308723) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile
PubChem CID22308723
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile
SMILESCOC(COc1ccc(Cl)cc1)=C(C#N)C#N
InChIInChI=1S/C12H9ClN2O2/c1-16-12(9(6-14)7-15)8-17-11-4-2-10(13)3-5-11/h2-5H,8H2,1H3
InChIKeySWONDXZHGYBGMB-UHFFFAOYSA-N
XLogP2.67
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
CID 108537322
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
methyl N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]carbamate
CID 108573294
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-[4-(4-chlorobenzoyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 51141743
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile?
The IUPAC name of 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile (CID 22308723) is 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile is COC(COc1ccc(Cl)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile?
The InChIKey is SWONDXZHGYBGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-16-12(9(6-14)7-15)8-17-11-4-2-10(13)3-5-11/h2-5H,8H2,1H3.
What are the key properties of 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile?
2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile has a molecular weight of 248.67 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile is sourced from PubChem (CID 22308723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).