[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate

C12H10ClNO3 — CID 19226223

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCl
InChIInChI=1S/C12H10ClNO3/c1-16-11-7-9(3-2-6-14)4-5-10(11)17-12(15)8-13/h2-5,7H,8H2,1H3/b3-2-
InChIKeyQABCWPWFYXWURT-IHWYPQMZSA-N
MW251.67 g/mol
LogP2.38
Rot. Bonds4

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate (PubChem CID 19226223) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
PubChem CID19226223
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCl
InChIInChI=1S/C12H10ClNO3/c1-16-11-7-9(3-2-6-14)4-5-10(11)17-12(15)8-13/h2-5,7H,8H2,1H3/b3-2-
InChIKeyQABCWPWFYXWURT-IHWYPQMZSA-N
XLogP2.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19227656
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
CID 19228110
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19226532
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate
CID 19228704
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate (CID 19226223) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate is COc1cc(/C=C\C#N)ccc1OC(=O)CCl.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate?
The InChIKey is QABCWPWFYXWURT-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-16-11-7-9(3-2-6-14)4-5-10(11)17-12(15)8-13/h2-5,7H,8H2,1H3/b3-2-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate has a molecular weight of 251.67 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate is sourced from PubChem (CID 19226223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).