2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide

C13H13ClN2O4 — CID 28897847

IUPAC2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
SMILESCOc1cc(C=O)cc(Cl)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H13ClN2O4/c1-19-11-6-9(7-17)5-10(14)13(11)20-8-12(18)16-4-2-3-15/h5-7H,2,4,8H2,1H3,(H,16,18)
InChIKeyZMSDZEWXJHANPI-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.57
Rot. Bonds7

About 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide

2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide (PubChem CID 28897847) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
PubChem CID28897847
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
SMILESCOc1cc(C=O)cc(Cl)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H13ClN2O4/c1-19-11-6-9(7-17)5-10(14)13(11)20-8-12(18)16-4-2-3-15/h5-7H,2,4,8H2,1H3,(H,16,18)
InChIKeyZMSDZEWXJHANPI-UHFFFAOYSA-N
XLogP1.57
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 43589731
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 43516619
2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 47408447
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2,5-dichlorophenyl)acetamide
CID 28913450
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 43622439
3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
CID 106438560
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(3-methylphenyl)acetamide
CID 895523
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-methylpropanamide
CID 62326853

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide (CID 28897847) is 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide is COc1cc(C=O)cc(Cl)c1OCC(=O)NCCC#N.
What is the InChIKey of 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide?
The InChIKey is ZMSDZEWXJHANPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-19-11-6-9(7-17)5-10(14)13(11)20-8-12(18)16-4-2-3-15/h5-7H,2,4,8H2,1H3,(H,16,18).
What are the key properties of 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide?
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide has a molecular weight of 296.71 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 28897847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).