[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate

C10H9Cl2NO2 — CID 138968191

IUPAC[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO2/c1-6(13-15-7(2)14)8-3-4-9(11)10(12)5-8/h3-5H,1-2H3/b13-6+
InChIKeyISWMNMXERNZJSL-AWNIVKPZSA-N
MW246.09 g/mol
LogP3.28
Rot. Bonds2

About [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate

[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate (PubChem CID 138968191) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
PubChem CID138968191
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO2/c1-6(13-15-7(2)14)8-3-4-9(11)10(12)5-8/h3-5H,1-2H3/b13-6+
InChIKeyISWMNMXERNZJSL-AWNIVKPZSA-N
XLogP3.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-N-methoxyethanimine
CID 52540048
[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate
CID 6084821
1-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]ethanimine
CID 2827019
(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886
[(E)-1-(3,4-dichlorophenyl)ethylideneamino]urea
CID 5495611
(1-pyridin-4-ylethylideneamino) acetate
CID 585758
[(E)-1-phenylethylideneamino] acetate
CID 5392489
(NZ)-N-[1-(3,4-dichlorophenyl)ethylidene]methanesulfinamide
CID 164646072
[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]butanediamide
CID 3636545
5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid
CID 87855510
3,4-dichloro-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]benzamide
CID 4131490

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate?
The IUPAC name of [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate (CID 138968191) is [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate?
The canonical SMILES for [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate?
The InChIKey is ISWMNMXERNZJSL-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-6(13-15-7(2)14)8-3-4-9(11)10(12)5-8/h3-5H,1-2H3/b13-6+.
What are the key properties of [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate?
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate has a molecular weight of 246.09 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate is sourced from PubChem (CID 138968191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).