2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide

C12H11ClN2O3 — CID 47408447

IUPAC2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)COc1ccc(C=O)cc1Cl
InChIInChI=1S/C12H11ClN2O3/c13-10-6-9(7-16)2-3-11(10)18-8-12(17)15-5-1-4-14/h2-3,6-7H,1,5,8H2,(H,15,17)
InChIKeyJNLAJRRAOAIKOM-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.56
Rot. Bonds6

About 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide

2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide (PubChem CID 47408447) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
PubChem CID47408447
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)COc1ccc(C=O)cc1Cl
InChIInChI=1S/C12H11ClN2O3/c13-10-6-9(7-16)2-3-11(10)18-8-12(17)15-5-1-4-14/h2-3,6-7H,1,5,8H2,(H,15,17)
InChIKeyJNLAJRRAOAIKOM-UHFFFAOYSA-N
XLogP1.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914549
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 28897847
N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
CID 24700275
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
2-(2-chloro-4-formylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7341227
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
CID 60882577
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
2-(2-bromo-4-formylphenoxy)-N-propylacetamide
CID 55025685
3-chloro-4-(2-oxobutoxy)benzaldehyde
CID 62039792

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide (CID 47408447) is 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)COc1ccc(C=O)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide?
The InChIKey is JNLAJRRAOAIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-10-6-9(7-16)2-3-11(10)18-8-12(17)15-5-1-4-14/h2-3,6-7H,1,5,8H2,(H,15,17).
What are the key properties of 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide?
2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide has a molecular weight of 266.68 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 47408447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).