4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate

C17H9ClNO4- — CID 7030088

IUPAC4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
SMILESN#CC(=Cc1cc2c(cc1Cl)OCO2)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H10ClNO4/c18-14-7-16-15(22-9-23-16)6-12(14)5-13(8-19)10-1-3-11(4-2-10)17(20)21/h1-7H,9H2,(H,20,21)/p-1
InChIKeyAUIXCIFNYYMRHQ-UHFFFAOYSA-M
MW326.72 g/mol
LogP2.50
Rot. Bonds3

About 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate

4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate (PubChem CID 7030088) has the molecular formula C17H9ClNO4- and a molecular weight of 326.72 g/mol. Its IUPAC name is 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate.

Molecular Properties

Compound Name4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
PubChem CID7030088
Molecular FormulaC17H9ClNO4-
Molecular Weight326.72 g/mol
Exact Mass326.02
IUPAC Name4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
SMILESN#CC(=Cc1cc2c(cc1Cl)OCO2)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H10ClNO4/c18-14-7-16-15(22-9-23-16)6-12(14)5-13(8-19)10-1-3-11(4-2-10)17(20)21/h1-7H,9H2,(H,20,21)/p-1
InChIKeyAUIXCIFNYYMRHQ-UHFFFAOYSA-M
XLogP2.50
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
CID 2979575
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 2974015

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate?
The IUPAC name of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate (CID 7030088) is 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate.
What is the SMILES notation for 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate?
The canonical SMILES for 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate is N#CC(=Cc1cc2c(cc1Cl)OCO2)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate?
The InChIKey is AUIXCIFNYYMRHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H10ClNO4/c18-14-7-16-15(22-9-23-16)6-12(14)5-13(8-19)10-1-3-11(4-2-10)17(20)21/h1-7H,9H2,(H,20,21)/p-1.
What are the key properties of 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate?
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate has a molecular weight of 326.72 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate is sourced from PubChem (CID 7030088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).