ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate

C12H16ClNO3 — CID 12939214

IUPACethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate
SMILES[H]/N=C(/Cc1ccc(OC)c(OC)c1Cl)OCC
InChIInChI=1S/C12H16ClNO3/c1-4-17-10(14)7-8-5-6-9(15-2)12(16-3)11(8)13/h5-6,14H,4,7H2,1-3H3/b14-10-
InChIKeyOYNZHCRNFLJKKR-UVTDQMKNSA-N
MW257.72 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate

ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate (PubChem CID 12939214) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate
PubChem CID12939214
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate
SMILES[H]/N=C(/Cc1ccc(OC)c(OC)c1Cl)OCC
InChIInChI=1S/C12H16ClNO3/c1-4-17-10(14)7-8-5-6-9(15-2)12(16-3)11(8)13/h5-6,14H,4,7H2,1-3H3/b14-10-
InChIKeyOYNZHCRNFLJKKR-UVTDQMKNSA-N
XLogP2.91
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate?
The IUPAC name of ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate (CID 12939214) is ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate.
What is the SMILES notation for ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate?
The canonical SMILES for ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate is [H]/N=C(/Cc1ccc(OC)c(OC)c1Cl)OCC.
What is the InChIKey of ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate?
The InChIKey is OYNZHCRNFLJKKR-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-4-17-10(14)7-8-5-6-9(15-2)12(16-3)11(8)13/h5-6,14H,4,7H2,1-3H3/b14-10-.
What are the key properties of ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate?
ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate has a molecular weight of 257.72 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-3,4-dimethoxyphenyl)ethanimidate is sourced from PubChem (CID 12939214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).